 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/crystal_H2Qmutation_Cu_high_de2.com
 Output=/home/long/gaussian/Cu_coord output1/crystal_H2Qmutation_Cu_high_de2.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-4009.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      4012.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                18-Apr-2020 
 ******************************************
 %chk=crystal_H2Qmutation_Cu_high_de2.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -1   -4.29888   0.27871   1.25045 
 C                    0    -5.27277   0.63106   0.1044 
 C                    0    -5.14156  -0.33009  -1.10993 
 C                    0    -3.71544  -0.32856  -1.61435 
 O                    0    -3.15363   0.67577  -2.12545 
 O                    0    -3.04347  -1.49391  -1.4027 
 C                    -1   -1.46649   4.55605   2.05763 
 C                    0    -1.47214   4.36933   0.51421 
 C                    0    -0.50246   3.31995   0.0449 
 C                    0    -0.67693   2.11578  -0.62015 
 N                    0     0.87636   3.4003    0.30203 
 C                    0     1.48742   2.27724  -0.18068 
 N                    0     0.56847   1.47298  -0.74309 
 C                    -1    5.85472   0.70946   2.09601 
 C                    0     5.96873  -0.51755   1.15524 
 C                    0     4.84471  -0.55102   0.15766 
 C                    0     3.47811  -0.71343   0.3218 
 N                    0     5.01672  -0.28304  -1.2094 
 C                    0     3.79182  -0.27825  -1.82347 
 N                    0     2.8396   -0.53018  -0.91117 
 H                    0    -3.2551    0.40127   0.93641 
 H                    0    -4.44387  -0.75689   1.57562 
 H                    0    -4.46969   0.93301   2.11549 
 H                    0    -6.30764   0.58513   0.46769 
 H                    0    -5.09521   1.65907  -0.23721 
 H                    0    -5.42228  -1.34944  -0.82865 
 H                    0    -5.8011    0.009    -1.9179 
 H                    0    -1.71179   3.6173    2.56797 
 H                    0    -2.20964   5.30764   2.34689 
 H                    0    -0.49069   4.90091   2.42612 
 H                    0    -2.4742    4.07678   0.1832 
 H                    0    -1.25379   5.33194   0.02935 
 H                    0    -1.58154   1.69218  -1.03179 
 H                    0     1.34002   4.16663   0.77389 
 H                    0     2.54202   2.07737  -0.10027 
 H                    0     5.89887   1.64972   1.53226 
 H                    0     4.91285   0.68597   2.65677 
 H                    0     6.67682   0.71176   2.82087 
 H                    0     5.95415  -1.43718   1.75296 
 H                    0     6.93592  -0.49726   0.63522 
 H                    0     2.91548  -0.95618   1.20764 
 H                    0     5.9063   -0.13371  -1.67073 
 H                    0     3.63641  -0.099    -2.87532 
 O                    0    -0.64213  -1.00135  -2.12908 
 H                    0    -2.04388  -1.40335  -1.66507 
 H                    0    -0.94546  -0.33575  -2.78621 
 Cu                   0     0.86894  -0.49942  -1.14 
 C                    -1   -2.64921  -2.14352   3.67716 
 H                    0    -2.94325  -3.15443   3.98948 
 H                    0    -1.90278  -1.77528   4.39347 
 H                    0    -3.53319  -1.49999   3.75323 
 C                    0    -2.09861  -2.13179   2.23748 
 H                    0    -1.84881  -1.10329   1.95445 
 H                    0    -2.8751   -2.46601   1.53791 
 C                    0    -0.8254   -3.01005   2.03156 
 H                    0    -1.06662  -4.07105   2.17578 
 H                    0    -0.05408  -2.72914   2.75558 
 C                    0    -0.27932  -2.75923   0.6366 
 O                    0     0.57148  -1.81698   0.43781 
 N                    0    -0.75791  -3.49104  -0.39296 
 H                    0    -0.54081  -3.21101  -1.34698 
 H                    0    -1.46612  -4.1995   -0.24967 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.2989         Frozen                          !
 ! Y1    R(1,-2)                 0.2787         Frozen                          !
 ! Z1    R(1,-3)                 1.2505         Frozen                          !
 ! X7    R(7,-1)                -1.4665         Frozen                          !
 ! Y7    R(7,-2)                 4.5561         Frozen                          !
 ! Z7    R(7,-3)                 2.0576         Frozen                          !
 ! X14   R(14,-1)                5.8547         Frozen                          !
 ! Y14   R(14,-2)                0.7095         Frozen                          !
 ! Z14   R(14,-3)                2.096          Frozen                          !
 ! X48   R(48,-1)               -2.6492         Frozen                          !
 ! Y48   R(48,-2)               -2.1435         Frozen                          !
 ! Z48   R(48,-3)                3.6772         Frozen                          !
 ! R1    R(1,2)                  1.5447         estimate D2E/DX2                !
 ! R2    R(1,21)                 1.0969         estimate D2E/DX2                !
 ! R3    R(1,22)                 1.0951         estimate D2E/DX2                !
 ! R4    R(1,23)                 1.098          estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5542         estimate D2E/DX2                !
 ! R6    R(2,24)                 1.0978         estimate D2E/DX2                !
 ! R7    R(2,25)                 1.0977         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.5127         estimate D2E/DX2                !
 ! R9    R(3,26)                 1.0941         estimate D2E/DX2                !
 ! R10   R(3,27)                 1.0967         estimate D2E/DX2                !
 ! R11   R(4,5)                  1.2592         estimate D2E/DX2                !
 ! R12   R(4,6)                  1.3618         estimate D2E/DX2                !
 ! R13   R(5,46)                 2.5171         estimate D2E/DX2                !
 ! R14   R(6,45)                 1.0374         estimate D2E/DX2                !
 ! R15   R(7,8)                  1.5547         estimate D2E/DX2                !
 ! R16   R(7,28)                 1.0963         estimate D2E/DX2                !
 ! R17   R(7,29)                 1.0958         estimate D2E/DX2                !
 ! R18   R(7,30)                 1.0986         estimate D2E/DX2                !
 ! R19   R(8,9)                  1.5039         estimate D2E/DX2                !
 ! R20   R(8,31)                 1.0951         estimate D2E/DX2                !
 ! R21   R(8,32)                 1.0997         estimate D2E/DX2                !
 ! R22   R(9,10)                 1.3866         estimate D2E/DX2                !
 ! R23   R(9,11)                 1.4049         estimate D2E/DX2                !
 ! R24   R(10,13)                1.4069         estimate D2E/DX2                !
 ! R25   R(10,33)                1.0804         estimate D2E/DX2                !
 ! R26   R(11,12)                1.3666         estimate D2E/DX2                !
 ! R27   R(11,34)                1.0124         estimate D2E/DX2                !
 ! R28   R(12,13)                1.3445         estimate D2E/DX2                !
 ! R29   R(12,35)                1.0764         estimate D2E/DX2                !
 ! R30   R(13,47)                2.0343         estimate D2E/DX2                !
 ! R31   R(14,15)                1.5504         estimate D2E/DX2                !
 ! R32   R(14,36)                1.0972         estimate D2E/DX2                !
 ! R33   R(14,37)                1.0964         estimate D2E/DX2                !
 ! R34   R(14,38)                1.096          estimate D2E/DX2                !
 ! R35   R(15,16)                1.5032         estimate D2E/DX2                !
 ! R36   R(15,39)                1.0969         estimate D2E/DX2                !
 ! R37   R(15,40)                1.0983         estimate D2E/DX2                !
 ! R38   R(16,17)                1.386          estimate D2E/DX2                !
 ! R39   R(16,18)                1.4037         estimate D2E/DX2                !
 ! R40   R(17,20)                1.4005         estimate D2E/DX2                !
 ! R41   R(17,41)                1.0771         estimate D2E/DX2                !
 ! R42   R(18,19)                1.3702         estimate D2E/DX2                !
 ! R43   R(18,42)                1.0132         estimate D2E/DX2                !
 ! R44   R(19,20)                1.3426         estimate D2E/DX2                !
 ! R45   R(19,43)                1.0783         estimate D2E/DX2                !
 ! R46   R(20,47)                1.9841         estimate D2E/DX2                !
 ! R47   R(44,45)                1.5303         estimate D2E/DX2                !
 ! R48   R(44,46)                0.9833         estimate D2E/DX2                !
 ! R49   R(44,47)                1.8744         estimate D2E/DX2                !
 ! R50   R(47,59)                2.077          estimate D2E/DX2                !
 ! R51   R(48,49)                1.0981         estimate D2E/DX2                !
 ! R52   R(48,50)                1.0981         estimate D2E/DX2                !
 ! R53   R(48,51)                1.0961         estimate D2E/DX2                !
 ! R54   R(48,52)                1.5414         estimate D2E/DX2                !
 ! R55   R(52,53)                1.0956         estimate D2E/DX2                !
 ! R56   R(52,54)                1.0973         estimate D2E/DX2                !
 ! R57   R(52,55)                1.5604         estimate D2E/DX2                !
 ! R58   R(55,56)                1.0976         estimate D2E/DX2                !
 ! R59   R(55,57)                1.0946         estimate D2E/DX2                !
 ! R60   R(55,58)                1.5189         estimate D2E/DX2                !
 ! R61   R(58,59)                1.285          estimate D2E/DX2                !
 ! R62   R(58,60)                1.3508         estimate D2E/DX2                !
 ! R63   R(60,61)                1.0177         estimate D2E/DX2                !
 ! R64   R(60,62)                1.0119         estimate D2E/DX2                !
 ! A1    A(2,1,21)             111.2263         estimate D2E/DX2                !
 ! A2    A(2,1,22)             110.6433         estimate D2E/DX2                !
 ! A3    A(2,1,23)             110.5189         estimate D2E/DX2                !
 ! A4    A(21,1,22)            108.4615         estimate D2E/DX2                !
 ! A5    A(21,1,23)            107.8794         estimate D2E/DX2                !
 ! A6    A(22,1,23)            107.9991         estimate D2E/DX2                !
 ! A7    A(1,2,3)              112.6683         estimate D2E/DX2                !
 ! A8    A(1,2,24)             109.8334         estimate D2E/DX2                !
 ! A9    A(1,2,25)             110.0309         estimate D2E/DX2                !
 ! A10   A(3,2,24)             108.1964         estimate D2E/DX2                !
 ! A11   A(3,2,25)             108.8043         estimate D2E/DX2                !
 ! A12   A(24,2,25)            107.1362         estimate D2E/DX2                !
 ! A13   A(2,3,4)              109.8459         estimate D2E/DX2                !
 ! A14   A(2,3,26)             110.7101         estimate D2E/DX2                !
 ! A15   A(2,3,27)             109.4892         estimate D2E/DX2                !
 ! A16   A(4,3,26)             109.182          estimate D2E/DX2                !
 ! A17   A(4,3,27)             108.7223         estimate D2E/DX2                !
 ! A18   A(26,3,27)            108.8551         estimate D2E/DX2                !
 ! A19   A(3,4,5)              123.8341         estimate D2E/DX2                !
 ! A20   A(3,4,6)              114.3635         estimate D2E/DX2                !
 ! A21   A(5,4,6)              121.701          estimate D2E/DX2                !
 ! A22   A(4,5,46)             100.2203         estimate D2E/DX2                !
 ! A23   A(4,6,45)             111.1898         estimate D2E/DX2                !
 ! A24   A(8,7,28)             111.0069         estimate D2E/DX2                !
 ! A25   A(8,7,29)             109.9963         estimate D2E/DX2                !
 ! A26   A(8,7,30)             111.9577         estimate D2E/DX2                !
 ! A27   A(28,7,29)            108.2212         estimate D2E/DX2                !
 ! A28   A(28,7,30)            108.1436         estimate D2E/DX2                !
 ! A29   A(29,7,30)            107.3692         estimate D2E/DX2                !
 ! A30   A(7,8,9)              113.0328         estimate D2E/DX2                !
 ! A31   A(7,8,31)             109.6016         estimate D2E/DX2                !
 ! A32   A(7,8,32)             109.381          estimate D2E/DX2                !
 ! A33   A(9,8,31)             108.0148         estimate D2E/DX2                !
 ! A34   A(9,8,32)             110.1923         estimate D2E/DX2                !
 ! A35   A(31,8,32)            106.3944         estimate D2E/DX2                !
 ! A36   A(8,9,10)             132.4149         estimate D2E/DX2                !
 ! A37   A(8,9,11)             122.3973         estimate D2E/DX2                !
 ! A38   A(10,9,11)            105.1256         estimate D2E/DX2                !
 ! A39   A(9,10,13)            109.1049         estimate D2E/DX2                !
 ! A40   A(9,10,33)            128.9455         estimate D2E/DX2                !
 ! A41   A(13,10,33)           121.9229         estimate D2E/DX2                !
 ! A42   A(9,11,12)            109.0984         estimate D2E/DX2                !
 ! A43   A(9,11,34)            125.3173         estimate D2E/DX2                !
 ! A44   A(12,11,34)           125.5836         estimate D2E/DX2                !
 ! A45   A(11,12,13)           109.4946         estimate D2E/DX2                !
 ! A46   A(11,12,35)           124.3537         estimate D2E/DX2                !
 ! A47   A(13,12,35)           126.1455         estimate D2E/DX2                !
 ! A48   A(10,13,12)           107.1687         estimate D2E/DX2                !
 ! A49   A(10,13,47)           126.2138         estimate D2E/DX2                !
 ! A50   A(12,13,47)           124.1022         estimate D2E/DX2                !
 ! A51   A(15,14,36)           111.3149         estimate D2E/DX2                !
 ! A52   A(15,14,37)           110.8894         estimate D2E/DX2                !
 ! A53   A(15,14,38)           110.354          estimate D2E/DX2                !
 ! A54   A(36,14,37)           108.4037         estimate D2E/DX2                !
 ! A55   A(36,14,38)           107.9284         estimate D2E/DX2                !
 ! A56   A(37,14,38)           107.8268         estimate D2E/DX2                !
 ! A57   A(14,15,16)           111.4278         estimate D2E/DX2                !
 ! A58   A(14,15,39)           109.3833         estimate D2E/DX2                !
 ! A59   A(14,15,40)           109.7207         estimate D2E/DX2                !
 ! A60   A(16,15,39)           109.4521         estimate D2E/DX2                !
 ! A61   A(16,15,40)           110.1617         estimate D2E/DX2                !
 ! A62   A(39,15,40)           106.5712         estimate D2E/DX2                !
 ! A63   A(15,16,17)           131.3989         estimate D2E/DX2                !
 ! A64   A(15,16,18)           123.3976         estimate D2E/DX2                !
 ! A65   A(17,16,18)           104.9836         estimate D2E/DX2                !
 ! A66   A(16,17,20)           109.265          estimate D2E/DX2                !
 ! A67   A(16,17,41)           129.7066         estimate D2E/DX2                !
 ! A68   A(20,17,41)           121.0219         estimate D2E/DX2                !
 ! A69   A(16,18,19)           109.1231         estimate D2E/DX2                !
 ! A70   A(16,18,42)           125.3946         estimate D2E/DX2                !
 ! A71   A(19,18,42)           125.4738         estimate D2E/DX2                !
 ! A72   A(18,19,20)           109.1985         estimate D2E/DX2                !
 ! A73   A(18,19,43)           124.5137         estimate D2E/DX2                !
 ! A74   A(20,19,43)           126.2878         estimate D2E/DX2                !
 ! A75   A(17,20,19)           107.4231         estimate D2E/DX2                !
 ! A76   A(17,20,47)           123.8049         estimate D2E/DX2                !
 ! A77   A(19,20,47)           128.5468         estimate D2E/DX2                !
 ! A78   A(45,44,46)            95.6175         estimate D2E/DX2                !
 ! A79   A(45,44,47)           130.4491         estimate D2E/DX2                !
 ! A80   A(46,44,47)           114.8382         estimate D2E/DX2                !
 ! A81   A(5,46,44)            111.5442         estimate D2E/DX2                !
 ! A82   A(13,47,20)            98.0034         estimate D2E/DX2                !
 ! A83   A(13,47,44)           104.0943         estimate D2E/DX2                !
 ! A84   A(13,47,59)           116.4679         estimate D2E/DX2                !
 ! A85   A(20,47,44)           149.0225         estimate D2E/DX2                !
 ! A86   A(20,47,59)            92.5677         estimate D2E/DX2                !
 ! A87   A(44,47,59)            96.6338         estimate D2E/DX2                !
 ! A88   A(49,48,50)           107.7691         estimate D2E/DX2                !
 ! A89   A(49,48,51)           107.7462         estimate D2E/DX2                !
 ! A90   A(49,48,52)           111.6102         estimate D2E/DX2                !
 ! A91   A(50,48,51)           107.8217         estimate D2E/DX2                !
 ! A92   A(50,48,52)           111.3392         estimate D2E/DX2                !
 ! A93   A(51,48,52)           110.392          estimate D2E/DX2                !
 ! A94   A(48,52,53)           109.2612         estimate D2E/DX2                !
 ! A95   A(48,52,54)           109.8992         estimate D2E/DX2                !
 ! A96   A(48,52,55)           114.2321         estimate D2E/DX2                !
 ! A97   A(53,52,54)           106.4146         estimate D2E/DX2                !
 ! A98   A(53,52,55)           107.9536         estimate D2E/DX2                !
 ! A99   A(54,52,55)           108.7744         estimate D2E/DX2                !
 ! A100  A(52,55,56)           110.3291         estimate D2E/DX2                !
 ! A101  A(52,55,57)           110.0756         estimate D2E/DX2                !
 ! A102  A(52,55,58)           108.7601         estimate D2E/DX2                !
 ! A103  A(56,55,57)           108.4238         estimate D2E/DX2                !
 ! A104  A(56,55,58)           111.0583         estimate D2E/DX2                !
 ! A105  A(57,55,58)           108.166          estimate D2E/DX2                !
 ! A106  A(55,58,59)           120.0803         estimate D2E/DX2                !
 ! A107  A(55,58,60)           118.8925         estimate D2E/DX2                !
 ! A108  A(59,58,60)           120.9261         estimate D2E/DX2                !
 ! A109  A(47,59,58)           132.6491         estimate D2E/DX2                !
 ! A110  A(58,60,61)           119.331          estimate D2E/DX2                !
 ! A111  A(58,60,62)           121.2875         estimate D2E/DX2                !
 ! A112  A(61,60,62)           118.3387         estimate D2E/DX2                !
 ! A113  L(6,45,44,5,-1)       169.1802         estimate D2E/DX2                !
 ! A114  L(6,45,44,5,-2)       180.0433         estimate D2E/DX2                !
 ! D1    D(21,1,2,3)            64.1929         estimate D2E/DX2                !
 ! D2    D(21,1,2,24)         -175.1167         estimate D2E/DX2                !
 ! D3    D(21,1,2,25)          -57.4136         estimate D2E/DX2                !
 ! D4    D(22,1,2,3)           -56.4276         estimate D2E/DX2                !
 ! D5    D(22,1,2,24)           64.2628         estimate D2E/DX2                !
 ! D6    D(22,1,2,25)         -178.0341         estimate D2E/DX2                !
 ! D7    D(23,1,2,3)          -176.0031         estimate D2E/DX2                !
 ! D8    D(23,1,2,24)          -55.3127         estimate D2E/DX2                !
 ! D9    D(23,1,2,25)           62.3903         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)            -56.6154         estimate D2E/DX2                !
 ! D11   D(1,2,3,26)            64.0421         estimate D2E/DX2                !
 ! D12   D(1,2,3,27)          -175.9379         estimate D2E/DX2                !
 ! D13   D(24,2,3,4)          -178.2389         estimate D2E/DX2                !
 ! D14   D(24,2,3,26)          -57.5814         estimate D2E/DX2                !
 ! D15   D(24,2,3,27)           62.4386         estimate D2E/DX2                !
 ! D16   D(25,2,3,4)            65.6844         estimate D2E/DX2                !
 ! D17   D(25,2,3,26)         -173.6581         estimate D2E/DX2                !
 ! D18   D(25,2,3,27)          -53.638          estimate D2E/DX2                !
 ! D19   D(2,3,4,5)            -65.2199         estimate D2E/DX2                !
 ! D20   D(2,3,4,6)            111.1661         estimate D2E/DX2                !
 ! D21   D(26,3,4,5)           173.2039         estimate D2E/DX2                !
 ! D22   D(26,3,4,6)           -10.4101         estimate D2E/DX2                !
 ! D23   D(27,3,4,5)            54.5711         estimate D2E/DX2                !
 ! D24   D(27,3,4,6)          -129.0429         estimate D2E/DX2                !
 ! D25   D(3,4,5,46)          -175.9105         estimate D2E/DX2                !
 ! D26   D(6,4,5,46)             7.9594         estimate D2E/DX2                !
 ! D27   D(3,4,6,45)          -173.3886         estimate D2E/DX2                !
 ! D28   D(5,4,6,45)             3.0831         estimate D2E/DX2                !
 ! D29   D(4,5,46,44)          -36.1977         estimate D2E/DX2                !
 ! D30   D(4,6,44,46)          -29.2781         estimate D2E/DX2                !
 ! D31   D(4,6,44,47)           96.5525         estimate D2E/DX2                !
 ! D32   D(28,7,8,9)           -58.5523         estimate D2E/DX2                !
 ! D33   D(28,7,8,31)           61.9869         estimate D2E/DX2                !
 ! D34   D(28,7,8,32)          178.275          estimate D2E/DX2                !
 ! D35   D(29,7,8,9)          -178.2994         estimate D2E/DX2                !
 ! D36   D(29,7,8,31)          -57.7602         estimate D2E/DX2                !
 ! D37   D(29,7,8,32)           58.5279         estimate D2E/DX2                !
 ! D38   D(30,7,8,9)            62.4101         estimate D2E/DX2                !
 ! D39   D(30,7,8,31)         -177.0507         estimate D2E/DX2                !
 ! D40   D(30,7,8,32)          -60.7626         estimate D2E/DX2                !
 ! D41   D(7,8,9,10)           117.8115         estimate D2E/DX2                !
 ! D42   D(7,8,9,11)           -58.8658         estimate D2E/DX2                !
 ! D43   D(31,8,9,10)           -3.6277         estimate D2E/DX2                !
 ! D44   D(31,8,9,11)          179.6951         estimate D2E/DX2                !
 ! D45   D(32,8,9,10)         -119.4662         estimate D2E/DX2                !
 ! D46   D(32,8,9,11)           63.8566         estimate D2E/DX2                !
 ! D47   D(8,9,10,13)         -176.1967         estimate D2E/DX2                !
 ! D48   D(8,9,10,33)            5.6812         estimate D2E/DX2                !
 ! D49   D(11,9,10,13)           0.8974         estimate D2E/DX2                !
 ! D50   D(11,9,10,33)        -177.2247         estimate D2E/DX2                !
 ! D51   D(8,9,11,12)          176.7935         estimate D2E/DX2                !
 ! D52   D(8,9,11,34)           -2.9201         estimate D2E/DX2                !
 ! D53   D(10,9,11,12)          -0.6659         estimate D2E/DX2                !
 ! D54   D(10,9,11,34)         179.6205         estimate D2E/DX2                !
 ! D55   D(9,10,13,12)          -0.815          estimate D2E/DX2                !
 ! D56   D(9,10,13,47)         161.655          estimate D2E/DX2                !
 ! D57   D(33,10,13,12)        177.4642         estimate D2E/DX2                !
 ! D58   D(33,10,13,47)        -20.0658         estimate D2E/DX2                !
 ! D59   D(46,10,33,5)         -14.478          estimate D2E/DX2                !
 ! D60   D(9,11,12,13)           0.1779         estimate D2E/DX2                !
 ! D61   D(9,11,12,35)        -178.9605         estimate D2E/DX2                !
 ! D62   D(34,11,12,13)        179.8906         estimate D2E/DX2                !
 ! D63   D(34,11,12,35)          0.7522         estimate D2E/DX2                !
 ! D64   D(11,12,13,10)          0.3842         estimate D2E/DX2                !
 ! D65   D(11,12,13,47)       -162.549          estimate D2E/DX2                !
 ! D66   D(35,12,13,10)        179.5034         estimate D2E/DX2                !
 ! D67   D(35,12,13,47)         16.5701         estimate D2E/DX2                !
 ! D68   D(10,13,47,20)       -173.5834         estimate D2E/DX2                !
 ! D69   D(10,13,47,44)         28.295          estimate D2E/DX2                !
 ! D70   D(10,13,47,59)        -76.66           estimate D2E/DX2                !
 ! D71   D(12,13,47,20)        -13.9208         estimate D2E/DX2                !
 ! D72   D(12,13,47,44)       -172.0424         estimate D2E/DX2                !
 ! D73   D(12,13,47,59)         83.0026         estimate D2E/DX2                !
 ! D74   D(36,14,15,16)        -60.6843         estimate D2E/DX2                !
 ! D75   D(36,14,15,39)        178.1632         estimate D2E/DX2                !
 ! D76   D(36,14,15,40)         61.5927         estimate D2E/DX2                !
 ! D77   D(37,14,15,16)         60.0895         estimate D2E/DX2                !
 ! D78   D(37,14,15,39)        -61.0631         estimate D2E/DX2                !
 ! D79   D(37,14,15,40)       -177.6335         estimate D2E/DX2                !
 ! D80   D(38,14,15,16)        179.5016         estimate D2E/DX2                !
 ! D81   D(38,14,15,39)         58.349          estimate D2E/DX2                !
 ! D82   D(38,14,15,40)        -58.2214         estimate D2E/DX2                !
 ! D83   D(14,15,16,17)        -65.1703         estimate D2E/DX2                !
 ! D84   D(14,15,16,18)        108.5941         estimate D2E/DX2                !
 ! D85   D(39,15,16,17)         55.9421         estimate D2E/DX2                !
 ! D86   D(39,15,16,18)       -130.2934         estimate D2E/DX2                !
 ! D87   D(40,15,16,17)        172.8073         estimate D2E/DX2                !
 ! D88   D(40,15,16,18)        -13.4283         estimate D2E/DX2                !
 ! D89   D(15,16,17,20)        173.8349         estimate D2E/DX2                !
 ! D90   D(15,16,17,41)         -7.109          estimate D2E/DX2                !
 ! D91   D(18,16,17,20)         -0.7787         estimate D2E/DX2                !
 ! D92   D(18,16,17,41)        178.2774         estimate D2E/DX2                !
 ! D93   D(15,16,18,19)       -174.7102         estimate D2E/DX2                !
 ! D94   D(15,16,18,42)          6.3033         estimate D2E/DX2                !
 ! D95   D(17,16,18,19)          0.4515         estimate D2E/DX2                !
 ! D96   D(17,16,18,42)       -178.535          estimate D2E/DX2                !
 ! D97   D(16,17,20,19)          0.835          estimate D2E/DX2                !
 ! D98   D(16,17,20,47)       -174.1223         estimate D2E/DX2                !
 ! D99   D(41,17,20,19)       -178.3176         estimate D2E/DX2                !
 ! D100  D(41,17,20,47)          6.7251         estimate D2E/DX2                !
 ! D101  D(16,18,19,20)          0.0545         estimate D2E/DX2                !
 ! D102  D(16,18,19,43)       -179.9117         estimate D2E/DX2                !
 ! D103  D(42,18,19,20)        179.04           estimate D2E/DX2                !
 ! D104  D(42,18,19,43)         -0.9262         estimate D2E/DX2                !
 ! D105  D(18,19,20,17)         -0.5381         estimate D2E/DX2                !
 ! D106  D(18,19,20,47)        174.1034         estimate D2E/DX2                !
 ! D107  D(43,19,20,17)        179.4273         estimate D2E/DX2                !
 ! D108  D(43,19,20,47)         -5.9312         estimate D2E/DX2                !
 ! D109  D(17,20,47,13)         86.1653         estimate D2E/DX2                !
 ! D110  D(17,20,47,44)       -138.4379         estimate D2E/DX2                !
 ! D111  D(17,20,47,59)        -31.0179         estimate D2E/DX2                !
 ! D112  D(19,20,47,13)        -87.679          estimate D2E/DX2                !
 ! D113  D(19,20,47,44)         47.7178         estimate D2E/DX2                !
 ! D114  D(19,20,47,59)        155.1377         estimate D2E/DX2                !
 ! D115  D(45,44,46,5)          28.4923         estimate D2E/DX2                !
 ! D116  D(47,44,46,5)        -111.3151         estimate D2E/DX2                !
 ! D117  D(45,44,47,13)        -82.3901         estimate D2E/DX2                !
 ! D118  D(45,44,47,20)        143.412          estimate D2E/DX2                !
 ! D119  D(45,44,47,59)         37.0707         estimate D2E/DX2                !
 ! D120  D(46,44,47,13)         40.0465         estimate D2E/DX2                !
 ! D121  D(46,44,47,20)        -94.1515         estimate D2E/DX2                !
 ! D122  D(46,44,47,59)        159.5072         estimate D2E/DX2                !
 ! D123  D(13,47,59,58)        115.2662         estimate D2E/DX2                !
 ! D124  D(20,47,59,58)       -144.4794         estimate D2E/DX2                !
 ! D125  D(44,47,59,58)          5.8901         estimate D2E/DX2                !
 ! D126  D(49,48,52,53)        178.1538         estimate D2E/DX2                !
 ! D127  D(49,48,52,54)         61.7409         estimate D2E/DX2                !
 ! D128  D(49,48,52,55)        -60.8252         estimate D2E/DX2                !
 ! D129  D(50,48,52,53)        -61.3705         estimate D2E/DX2                !
 ! D130  D(50,48,52,54)       -177.7834         estimate D2E/DX2                !
 ! D131  D(50,48,52,55)         59.6505         estimate D2E/DX2                !
 ! D132  D(51,48,52,53)         58.3507         estimate D2E/DX2                !
 ! D133  D(51,48,52,54)        -58.0622         estimate D2E/DX2                !
 ! D134  D(51,48,52,55)        179.3716         estimate D2E/DX2                !
 ! D135  D(48,52,55,56)         65.7519         estimate D2E/DX2                !
 ! D136  D(48,52,55,57)        -53.8678         estimate D2E/DX2                !
 ! D137  D(48,52,55,58)       -172.2073         estimate D2E/DX2                !
 ! D138  D(53,52,55,56)       -172.5055         estimate D2E/DX2                !
 ! D139  D(53,52,55,57)         67.8748         estimate D2E/DX2                !
 ! D140  D(53,52,55,58)        -50.4647         estimate D2E/DX2                !
 ! D141  D(54,52,55,56)        -57.4251         estimate D2E/DX2                !
 ! D142  D(54,52,55,57)       -177.0448         estimate D2E/DX2                !
 ! D143  D(54,52,55,58)         64.6157         estimate D2E/DX2                !
 ! D144  D(52,55,58,59)         89.0736         estimate D2E/DX2                !
 ! D145  D(52,55,58,60)        -87.3055         estimate D2E/DX2                !
 ! D146  D(56,55,58,59)       -149.3296         estimate D2E/DX2                !
 ! D147  D(56,55,58,60)         34.2914         estimate D2E/DX2                !
 ! D148  D(57,55,58,59)        -30.4633         estimate D2E/DX2                !
 ! D149  D(57,55,58,60)        153.1576         estimate D2E/DX2                !
 ! D150  D(55,58,59,47)       -143.9139         estimate D2E/DX2                !
 ! D151  D(60,58,59,47)         32.3904         estimate D2E/DX2                !
 ! D152  D(55,58,60,61)        167.9239         estimate D2E/DX2                !
 ! D153  D(55,58,60,62)         -0.2028         estimate D2E/DX2                !
 ! D154  D(59,58,60,61)         -8.4235         estimate D2E/DX2                !
 ! D155  D(59,58,60,62)       -176.5502         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    355 maximum allowed number of steps=    372.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.298882    0.278708    1.250451
      2          6           0       -5.272766    0.631058    0.104398
      3          6           0       -5.141564   -0.330091   -1.109933
      4          6           0       -3.715441   -0.328561   -1.614355
      5          8           0       -3.153629    0.675775   -2.125453
      6          8           0       -3.043465   -1.493907   -1.402698
      7          6           0       -1.466488    4.556054    2.057633
      8          6           0       -1.472141    4.369332    0.514208
      9          6           0       -0.502462    3.319952    0.044900
     10          6           0       -0.676930    2.115777   -0.620154
     11          7           0        0.876356    3.400305    0.302027
     12          6           0        1.487423    2.277243   -0.180675
     13          7           0        0.568474    1.472983   -0.743088
     14          6           0        5.854720    0.709460    2.096009
     15          6           0        5.968728   -0.517554    1.155238
     16          6           0        4.844714   -0.551021    0.157659
     17          6           0        3.478109   -0.713434    0.321801
     18          7           0        5.016718   -0.283043   -1.209397
     19          6           0        3.791818   -0.278249   -1.823473
     20          7           0        2.839602   -0.530183   -0.911170
     21          1           0       -3.255104    0.401266    0.936410
     22          1           0       -4.443867   -0.756886    1.575622
     23          1           0       -4.469691    0.933014    2.115494
     24          1           0       -6.307641    0.585134    0.467687
     25          1           0       -5.095212    1.659071   -0.237213
     26          1           0       -5.422283   -1.349437   -0.828650
     27          1           0       -5.801102    0.009000   -1.917895
     28          1           0       -1.711786    3.617302    2.567970
     29          1           0       -2.209635    5.307643    2.346889
     30          1           0       -0.490692    4.900909    2.426121
     31          1           0       -2.474200    4.076784    0.183202
     32          1           0       -1.253795    5.331940    0.029351
     33          1           0       -1.581542    1.692185   -1.031793
     34          1           0        1.340023    4.166629    0.773885
     35          1           0        2.542017    2.077371   -0.100275
     36          1           0        5.898869    1.649717    1.532264
     37          1           0        4.912846    0.685969    2.656769
     38          1           0        6.676817    0.711759    2.820874
     39          1           0        5.954145   -1.437176    1.752965
     40          1           0        6.935915   -0.497255    0.635223
     41          1           0        2.915476   -0.956180    1.207639
     42          1           0        5.906303   -0.133715   -1.670731
     43          1           0        3.636409   -0.098999   -2.875318
     44          8           0       -0.642130   -1.001351   -2.129080
     45          1           0       -2.043880   -1.403348   -1.665071
     46          1           0       -0.945458   -0.335751   -2.786205
     47         29           0        0.868943   -0.499420   -1.140000
     48          6           0       -2.649213   -2.143525    3.677159
     49          1           0       -2.943248   -3.154428    3.989484
     50          1           0       -1.902775   -1.775279    4.393469
     51          1           0       -3.533192   -1.499995    3.753228
     52          6           0       -2.098608   -2.131790    2.237477
     53          1           0       -1.848810   -1.103291    1.954448
     54          1           0       -2.875098   -2.466012    1.537914
     55          6           0       -0.825396   -3.010048    2.031563
     56          1           0       -1.066623   -4.071049    2.175782
     57          1           0       -0.054078   -2.729143    2.755580
     58          6           0       -0.279321   -2.759228    0.636604
     59          8           0        0.571475   -1.816982    0.437806
     60          7           0       -0.757909   -3.491039   -0.392963
     61          1           0       -0.540805   -3.211007   -1.346985
     62          1           0       -1.466116   -4.199505   -0.249674
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1840528      0.1006445      0.0864098
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3152.1019137768 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19960 LenP2D=   75073.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did   100 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1476.97409340     A.U. after   28 cycles
            NFock= 28  Conv=0.46D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.24535 -19.22897 -19.21595 -19.20281 -14.52494
 Alpha  occ. eigenvalues --  -14.50984 -14.48603 -14.47381 -14.46918 -10.43121
 Alpha  occ. eigenvalues --  -10.40226 -10.39549 -10.38176 -10.36507 -10.34764
 Alpha  occ. eigenvalues --  -10.33761 -10.31830 -10.31355 -10.29788 -10.29769
 Alpha  occ. eigenvalues --  -10.28338 -10.27898 -10.27343 -10.26491 -10.26132
 Alpha  occ. eigenvalues --  -10.25640 -10.24746  -4.53181  -3.06760  -3.03964
 Alpha  occ. eigenvalues --   -3.00464  -1.16452  -1.16401  -1.16168  -1.14873
 Alpha  occ. eigenvalues --   -1.07458  -1.04903  -1.02854  -1.02304  -1.00740
 Alpha  occ. eigenvalues --   -0.91912  -0.90223  -0.88907  -0.86822  -0.85389
 Alpha  occ. eigenvalues --   -0.84031  -0.80585  -0.78384  -0.76374  -0.75561
 Alpha  occ. eigenvalues --   -0.75136  -0.73534  -0.72386  -0.71608  -0.71218
 Alpha  occ. eigenvalues --   -0.69828  -0.68677  -0.67111  -0.65746  -0.65267
 Alpha  occ. eigenvalues --   -0.64212  -0.61701  -0.60010  -0.58417  -0.58337
 Alpha  occ. eigenvalues --   -0.57618  -0.57045  -0.56786  -0.56074  -0.55749
 Alpha  occ. eigenvalues --   -0.55475  -0.55016  -0.54883  -0.54600  -0.54066
 Alpha  occ. eigenvalues --   -0.53880  -0.53305  -0.53261  -0.53072  -0.52669
 Alpha  occ. eigenvalues --   -0.51294  -0.50412  -0.50238  -0.49416  -0.48986
 Alpha  occ. eigenvalues --   -0.48384  -0.48315  -0.48178  -0.47462  -0.47435
 Alpha  occ. eigenvalues --   -0.47109  -0.46816  -0.46094  -0.45951  -0.45346
 Alpha  occ. eigenvalues --   -0.45058  -0.44736  -0.44397  -0.43479  -0.43117
 Alpha  occ. eigenvalues --   -0.42677  -0.42527  -0.41559  -0.41402  -0.41291
 Alpha  occ. eigenvalues --   -0.40881  -0.39335  -0.38938  -0.37546  -0.37280
 Alpha  occ. eigenvalues --   -0.37165  -0.36277  -0.34688  -0.33983
 Alpha virt. eigenvalues --   -0.12638  -0.11698  -0.11262  -0.08770  -0.08711
 Alpha virt. eigenvalues --   -0.07976  -0.07318  -0.06881  -0.06282  -0.05639
 Alpha virt. eigenvalues --   -0.02924  -0.01850   0.00133   0.00505   0.00832
 Alpha virt. eigenvalues --    0.01569   0.02024   0.02323   0.03193   0.03981
 Alpha virt. eigenvalues --    0.04290   0.04518   0.05345   0.05575   0.05860
 Alpha virt. eigenvalues --    0.06370   0.06760   0.07013   0.07062   0.07807
 Alpha virt. eigenvalues --    0.07868   0.08533   0.08702   0.09231   0.09744
 Alpha virt. eigenvalues --    0.09785   0.10036   0.10483   0.10538   0.10633
 Alpha virt. eigenvalues --    0.10986   0.11180   0.11654   0.11764   0.12042
 Alpha virt. eigenvalues --    0.12383   0.12745   0.12858   0.13100   0.13404
 Alpha virt. eigenvalues --    0.13702   0.13825   0.14249   0.14880   0.15062
 Alpha virt. eigenvalues --    0.15487   0.16154   0.16282   0.17029   0.17612
 Alpha virt. eigenvalues --    0.17804   0.18387   0.18459   0.19157   0.19706
 Alpha virt. eigenvalues --    0.19771   0.20308   0.20472   0.20721   0.21420
 Alpha virt. eigenvalues --    0.21556   0.22424   0.22843   0.23142   0.23195
 Alpha virt. eigenvalues --    0.23557   0.23837   0.24298   0.25068   0.25662
 Alpha virt. eigenvalues --    0.26011   0.26220   0.27388   0.27861   0.28208
 Alpha virt. eigenvalues --    0.28665   0.28930   0.28993   0.29663   0.29966
 Alpha virt. eigenvalues --    0.30756   0.31192   0.31595   0.32450   0.33110
 Alpha virt. eigenvalues --    0.33519   0.33903   0.34588   0.35127   0.35460
 Alpha virt. eigenvalues --    0.35662   0.36444   0.37181   0.37487   0.37755
 Alpha virt. eigenvalues --    0.38557   0.38706   0.38827   0.39708   0.40051
 Alpha virt. eigenvalues --    0.40268   0.41037   0.41955   0.42228   0.42658
 Alpha virt. eigenvalues --    0.43772   0.44224   0.44846   0.45590   0.46147
 Alpha virt. eigenvalues --    0.46538   0.47200   0.48082   0.50241   0.50717
 Alpha virt. eigenvalues --    0.51659   0.53113   0.55134   0.56245   0.57554
 Alpha virt. eigenvalues --    0.59237   0.60166   0.62770   0.64939   0.65770
 Alpha virt. eigenvalues --    0.66714   0.68197   0.69795   0.70564   0.71146
 Alpha virt. eigenvalues --    0.71662   0.72490   0.74634   0.75572   0.76459
 Alpha virt. eigenvalues --    0.77841   0.79194   0.79800   0.81503   0.83012
 Alpha virt. eigenvalues --    0.83426   0.84291   0.85583   0.87471   0.88998
 Alpha virt. eigenvalues --    0.90538   0.91459   0.92872   0.93296   0.94611
 Alpha virt. eigenvalues --    0.94840   0.95237   0.96152   0.97674   0.98826
 Alpha virt. eigenvalues --    1.00055   1.00417   1.00721   1.01449   1.01613
 Alpha virt. eigenvalues --    1.02040   1.02689   1.03148   1.03540   1.04220
 Alpha virt. eigenvalues --    1.04616   1.05324   1.05758   1.06333   1.06757
 Alpha virt. eigenvalues --    1.06987   1.07717   1.08776   1.09492   1.09803
 Alpha virt. eigenvalues --    1.10058   1.10565   1.10847   1.11393   1.12994
 Alpha virt. eigenvalues --    1.14023   1.15779   1.17810   1.18709   1.18904
 Alpha virt. eigenvalues --    1.20914   1.21255   1.23159   1.24176   1.27778
 Alpha virt. eigenvalues --    1.30044   1.31198   1.33354   1.35148   1.38354
 Alpha virt. eigenvalues --    1.40434   1.40948   1.43722   1.47567   1.49516
 Alpha virt. eigenvalues --    1.50510   1.55874   1.62361   1.65795   1.73182
 Alpha virt. eigenvalues --    1.87276   1.91016   1.96285   6.97038
  Beta  occ. eigenvalues --  -19.24379 -19.22897 -19.21124 -19.20282 -14.52487
  Beta  occ. eigenvalues --  -14.50979 -14.48467 -14.47118 -14.46917 -10.43128
  Beta  occ. eigenvalues --  -10.40225 -10.39541 -10.38182 -10.36503 -10.34755
  Beta  occ. eigenvalues --  -10.33766 -10.31831 -10.31355 -10.29787 -10.29760
  Beta  occ. eigenvalues --  -10.28338 -10.27898 -10.27342 -10.26491 -10.26132
  Beta  occ. eigenvalues --  -10.25639 -10.24746  -4.48854  -2.99412  -2.99247
  Beta  occ. eigenvalues --   -2.98891  -1.16396  -1.16370  -1.15942  -1.14769
  Beta  occ. eigenvalues --   -1.07395  -1.03820  -1.02784  -1.02174  -1.00511
  Beta  occ. eigenvalues --   -0.91901  -0.90205  -0.88887  -0.86821  -0.85369
  Beta  occ. eigenvalues --   -0.83998  -0.80560  -0.78383  -0.76287  -0.75494
  Beta  occ. eigenvalues --   -0.75037  -0.73401  -0.72371  -0.71582  -0.71187
  Beta  occ. eigenvalues --   -0.69820  -0.68666  -0.67065  -0.65692  -0.65249
  Beta  occ. eigenvalues --   -0.64195  -0.61424  -0.59535  -0.58334  -0.57844
  Beta  occ. eigenvalues --   -0.57096  -0.56723  -0.56216  -0.55797  -0.55503
  Beta  occ. eigenvalues --   -0.55105  -0.54909  -0.54765  -0.54321  -0.53990
  Beta  occ. eigenvalues --   -0.53335  -0.53217  -0.53068  -0.52686  -0.50791
  Beta  occ. eigenvalues --   -0.50476  -0.49541  -0.49346  -0.49127  -0.48444
  Beta  occ. eigenvalues --   -0.48193  -0.47724  -0.47370  -0.47121  -0.46950
  Beta  occ. eigenvalues --   -0.46523  -0.46068  -0.45885  -0.45812  -0.44909
  Beta  occ. eigenvalues --   -0.44752  -0.44350  -0.43278  -0.42675  -0.42517
  Beta  occ. eigenvalues --   -0.42479  -0.41625  -0.41307  -0.41053  -0.40880
  Beta  occ. eigenvalues --   -0.40160  -0.38598  -0.38116  -0.37289  -0.36645
  Beta  occ. eigenvalues --   -0.36264  -0.34690  -0.33926
  Beta virt. eigenvalues --   -0.23657  -0.12534  -0.11652  -0.11190  -0.08668
  Beta virt. eigenvalues --   -0.08517  -0.07962  -0.07291  -0.06814  -0.06261
  Beta virt. eigenvalues --   -0.05537  -0.02858  -0.01782   0.00171   0.00594
  Beta virt. eigenvalues --    0.00863   0.01620   0.02096   0.02334   0.03217
  Beta virt. eigenvalues --    0.04010   0.04310   0.04567   0.05357   0.05626
  Beta virt. eigenvalues --    0.05932   0.06401   0.06804   0.07032   0.07075
  Beta virt. eigenvalues --    0.07844   0.07876   0.08616   0.08797   0.09245
  Beta virt. eigenvalues --    0.09768   0.09853   0.10057   0.10517   0.10573
  Beta virt. eigenvalues --    0.10669   0.11019   0.11201   0.11683   0.11770
  Beta virt. eigenvalues --    0.12057   0.12402   0.12761   0.12864   0.13139
  Beta virt. eigenvalues --    0.13471   0.13747   0.13853   0.14265   0.14905
  Beta virt. eigenvalues --    0.15106   0.15510   0.16181   0.16292   0.17046
  Beta virt. eigenvalues --    0.17670   0.17822   0.18401   0.18502   0.19188
  Beta virt. eigenvalues --    0.19731   0.19785   0.20331   0.20487   0.20736
  Beta virt. eigenvalues --    0.21438   0.21608   0.22428   0.22867   0.23165
  Beta virt. eigenvalues --    0.23203   0.23573   0.23922   0.24333   0.25095
  Beta virt. eigenvalues --    0.25669   0.26018   0.26250   0.27420   0.27889
  Beta virt. eigenvalues --    0.28231   0.28690   0.28962   0.29013   0.29700
  Beta virt. eigenvalues --    0.29985   0.30801   0.31232   0.31622   0.32478
  Beta virt. eigenvalues --    0.33117   0.33551   0.33969   0.34614   0.35143
  Beta virt. eigenvalues --    0.35490   0.35692   0.36473   0.37210   0.37523
  Beta virt. eigenvalues --    0.37803   0.38595   0.38765   0.38837   0.39720
  Beta virt. eigenvalues --    0.40114   0.40333   0.41083   0.41968   0.42286
  Beta virt. eigenvalues --    0.42670   0.43810   0.44288   0.44924   0.45614
  Beta virt. eigenvalues --    0.46200   0.46550   0.47234   0.48101   0.50285
  Beta virt. eigenvalues --    0.50781   0.51698   0.53147   0.55172   0.56283
  Beta virt. eigenvalues --    0.57612   0.59408   0.60298   0.62891   0.65042
  Beta virt. eigenvalues --    0.65845   0.66940   0.68348   0.69929   0.70615
  Beta virt. eigenvalues --    0.71209   0.71753   0.72709   0.74700   0.75689
  Beta virt. eigenvalues --    0.76518   0.77973   0.79236   0.79904   0.81566
  Beta virt. eigenvalues --    0.83065   0.83660   0.84515   0.85703   0.87552
  Beta virt. eigenvalues --    0.89378   0.90585   0.91513   0.92966   0.93451
  Beta virt. eigenvalues --    0.94773   0.94916   0.95303   0.96236   0.97709
  Beta virt. eigenvalues --    0.98895   1.00125   1.00447   1.00747   1.01460
  Beta virt. eigenvalues --    1.01658   1.02205   1.02710   1.03221   1.03580
  Beta virt. eigenvalues --    1.04233   1.04805   1.05383   1.05771   1.06412
  Beta virt. eigenvalues --    1.06800   1.07212   1.07753   1.09038   1.09567
  Beta virt. eigenvalues --    1.09833   1.10127   1.10645   1.10872   1.11945
  Beta virt. eigenvalues --    1.13019   1.14153   1.15895   1.17878   1.18772
  Beta virt. eigenvalues --    1.19291   1.20971   1.21566   1.23306   1.24221
  Beta virt. eigenvalues --    1.27827   1.30079   1.31207   1.33412   1.35202
  Beta virt. eigenvalues --    1.38367   1.40485   1.40967   1.43752   1.47658
  Beta virt. eigenvalues --    1.49542   1.50636   1.55889   1.62466   1.65936
  Beta virt. eigenvalues --    1.73541   1.87295   1.91174   1.96470   6.97113
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.611418  -0.000002
     2  C   -0.343479  -0.000004
     3  C   -0.398036  -0.000091
     4  C    0.245945   0.000322
     5  O   -0.357868  -0.000183
     6  O   -0.474441   0.000340
     7  C   -0.614484   0.000128
     8  C   -0.453661   0.000490
     9  C    0.386485   0.004174
    10  C   -0.361883  -0.003545
    11  N   -0.401758   0.000706
    12  C   -0.056168  -0.008422
    13  N   -0.264309   0.093749
    14  C   -0.613672   0.000015
    15  C   -0.440313   0.000090
    16  C    0.357459   0.001931
    17  C   -0.275426  -0.002358
    18  N   -0.394976   0.001870
    19  C   -0.072908  -0.001048
    20  N   -0.302667   0.057705
    21  H    0.197885   0.000003
    22  H    0.200823   0.000000
    23  H    0.200335  -0.000001
    24  H    0.205609  -0.000004
    25  H    0.203689   0.000001
    26  H    0.213478   0.000007
    27  H    0.224040   0.000073
    28  H    0.216856   0.000003
    29  H    0.234131   0.000088
    30  H    0.182269  -0.000010
    31  H    0.235908   0.000040
    32  H    0.218794   0.000224
    33  H    0.349985   0.000584
    34  H    0.339893   0.001301
    35  H    0.270019   0.001274
    36  H    0.203042   0.000000
    37  H    0.210005   0.000004
    38  H    0.231918   0.000016
    39  H    0.236834   0.000086
    40  H    0.205376   0.000085
    41  H    0.304225   0.000520
    42  H    0.348113   0.000817
    43  H    0.282079   0.000445
    44  O   -0.796956   0.184451
    45  H    0.425526  -0.002801
    46  H    0.394966  -0.005229
    47  Cu   0.658768   0.624464
    48  C   -0.639027   0.000145
    49  H    0.204952  -0.000006
    50  H    0.200383  -0.000012
    51  H    0.221628   0.000069
    52  C   -0.268084  -0.000191
    53  H    0.200313   0.000104
    54  H    0.204275   0.000001
    55  C   -0.447451   0.003732
    56  H    0.212866   0.000641
    57  H    0.223809  -0.000183
    58  C    0.415669  -0.005255
    59  O   -0.420509   0.048599
    60  N   -0.595758   0.000451
    61  H    0.391622  -0.000166
    62  H    0.345283  -0.000240
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.012376   0.000001
     2  C    0.065818  -0.000007
     3  C    0.039482  -0.000010
     4  C    0.245945   0.000322
     5  O   -0.357868  -0.000183
     6  O   -0.048916  -0.002462
     7  C    0.018773   0.000209
     8  C    0.001041   0.000754
     9  C    0.386485   0.004174
    10  C   -0.011898  -0.002961
    11  N   -0.061865   0.002007
    12  C    0.213851  -0.007148
    13  N   -0.264309   0.093749
    14  C    0.031294   0.000036
    15  C    0.001897   0.000261
    16  C    0.357459   0.001931
    17  C    0.028799  -0.001838
    18  N   -0.046863   0.002687
    19  C    0.209171  -0.000603
    20  N   -0.302667   0.057705
    44  O   -0.401991   0.179222
    47  Cu   0.658768   0.624464
    48  C   -0.012064   0.000197
    52  C    0.136504  -0.000087
    55  C   -0.010776   0.004190
    58  C    0.415669  -0.005255
    59  O   -0.420509   0.048599
    60  N    0.141147   0.000045
 Electronic spatial extent (au):  <R**2>=          13868.9892
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              9.7221    Y=              1.6428    Z=              2.3296  Tot=             10.1314
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -85.1753   YY=           -125.3903   ZZ=           -160.5124
   XY=             10.1636   XZ=            -15.7670   YZ=              3.8885
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             38.5173   YY=             -1.6976   ZZ=            -36.8197
   XY=             10.1636   XZ=            -15.7670   YZ=              3.8885
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            337.0657  YYY=             24.8449  ZZZ=            -53.6421  XYY=            -24.0658
  XXY=             -6.4304  XXZ=            -39.1085  XZZ=             61.0674  YZZ=            -28.7824
  YYZ=             34.9240  XYZ=             -1.5995
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7681.1490 YYYY=          -3803.7151 ZZZZ=          -2523.5337 XXXY=            -31.3031
 XXXZ=           -194.8975 YYYX=            164.6567 YYYZ=            147.5052 ZZZX=           -111.5231
 ZZZY=             22.7096 XXYY=          -2513.9405 XXZZ=          -1953.8168 YYZZ=          -1195.0189
 XXYZ=             24.6026 YYXZ=            -30.5247 ZZXY=             27.0507
 N-N= 3.152101913777D+03 E-N=-9.744260516507D+03  KE= 1.400286064671D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00000      -0.00087      -0.00031      -0.00029
     2  C(13)              0.00001       0.00631       0.00225       0.00210
     3  C(13)             -0.00009      -0.10102      -0.03605      -0.03370
     4  C(13)              0.00008       0.09237       0.03296       0.03081
     5  O(17)             -0.00002       0.00973       0.00347       0.00325
     6  O(17)             -0.00089       0.53942       0.19248       0.17993
     7  C(13)              0.00013       0.14502       0.05175       0.04837
     8  C(13)              0.00028       0.31144       0.11113       0.10388
     9  C(13)              0.00329       3.70136       1.32074       1.23464
    10  C(13)             -0.00010      -0.11616      -0.04145      -0.03875
    11  N(14)              0.00575       1.85873       0.66324       0.62001
    12  C(13)              0.00232       2.60817       0.93066       0.86999
    13  N(14)              0.13639      44.06706      15.72422      14.69919
    14  C(13)              0.00002       0.01860       0.00664       0.00621
    15  C(13)              0.00000      -0.00299      -0.00107      -0.00100
    16  C(13)              0.00177       1.98434       0.70806       0.66190
    17  C(13)             -0.00092      -1.03756      -0.37023      -0.34609
    18  N(14)              0.00457       1.47781       0.52732       0.49294
    19  C(13)              0.00708       7.96258       2.84125       2.65603
    20  N(14)              0.07139      23.06714       8.23093       7.69437
    21  H(1)               0.00000      -0.00401      -0.00143      -0.00134
    22  H(1)               0.00000      -0.00043      -0.00015      -0.00014
    23  H(1)               0.00000      -0.00163      -0.00058      -0.00054
    24  H(1)               0.00000      -0.00905      -0.00323      -0.00302
    25  H(1)               0.00000      -0.00068      -0.00024      -0.00023
    26  H(1)               0.00000       0.01728       0.00616       0.00576
    27  H(1)               0.00003       0.12823       0.04575       0.04277
    28  H(1)               0.00000      -0.00310      -0.00111      -0.00103
    29  H(1)               0.00005       0.20241       0.07223       0.06752
    30  H(1)               0.00000      -0.00865      -0.00309      -0.00288
    31  H(1)               0.00002       0.09798       0.03496       0.03268
    32  H(1)               0.00009       0.39754       0.14185       0.13260
    33  H(1)               0.00028       1.24914       0.44572       0.41667
    34  H(1)               0.00044       1.98286       0.70753       0.66141
    35  H(1)               0.00035       1.57045       0.56038       0.52385
    36  H(1)               0.00000      -0.00296      -0.00106      -0.00099
    37  H(1)               0.00000      -0.00405      -0.00144      -0.00135
    38  H(1)               0.00001       0.02435       0.00869       0.00812
    39  H(1)               0.00004       0.16112       0.05749       0.05375
    40  H(1)               0.00005       0.22194       0.07919       0.07403
    41  H(1)               0.00035       1.56332       0.55783       0.52147
    42  H(1)               0.00029       1.30869       0.46697       0.43653
    43  H(1)               0.00027       1.21716       0.43431       0.40600
    44  O(17)              0.05943     -36.02526     -12.85471     -12.01673
    45  H(1)              -0.00022      -0.96260      -0.34348      -0.32109
    46  H(1)              -0.00254     -11.37011      -4.05714      -3.79266
    47  Cu(63)             0.00000      -0.00085      -0.00030      -0.00028
    48  C(13)              0.00012       0.13481       0.04810       0.04497
    49  H(1)               0.00000      -0.00345      -0.00123      -0.00115
    50  H(1)               0.00000      -0.01659      -0.00592      -0.00553
    51  H(1)               0.00003       0.12017       0.04288       0.04008
    52  C(13)             -0.00020      -0.22223      -0.07930      -0.07413
    53  H(1)               0.00001       0.05802       0.02070       0.01935
    54  H(1)               0.00000      -0.00046      -0.00016      -0.00015
    55  C(13)              0.00223       2.50489       0.89381       0.83554
    56  H(1)               0.00026       1.16022       0.41399       0.38701
    57  H(1)              -0.00002      -0.07884      -0.02813      -0.02630
    58  C(13)             -0.00266      -2.98956      -1.06675      -0.99721
    59  O(17)              0.03257     -19.74091      -7.04405      -6.58486
    60  N(14)              0.00232       0.74891       0.26723       0.24981
    61  H(1)               0.00007       0.30696       0.10953       0.10239
    62  H(1)              -0.00007      -0.30097      -0.10739      -0.10039
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000993     -0.000717     -0.000276
     2   Atom        0.001018     -0.000525     -0.000492
     3   Atom        0.001426     -0.000722     -0.000704
     4   Atom        0.003437     -0.002064     -0.001373
     5   Atom        0.002879     -0.000748     -0.002130
     6   Atom        0.001516     -0.002906      0.001390
     7   Atom       -0.000422      0.000328      0.000094
     8   Atom       -0.000667      0.001698     -0.001031
     9   Atom       -0.003984      0.005178     -0.001194
    10   Atom        0.005546      0.004428     -0.009974
    11   Atom       -0.002072      0.007983     -0.005911
    12   Atom        0.004395      0.006968     -0.011363
    13   Atom       -0.100842      0.136400     -0.035558
    14   Atom        0.000580     -0.000532     -0.000048
    15   Atom        0.001426     -0.000941     -0.000485
    16   Atom        0.003637     -0.001391     -0.002246
    17   Atom        0.005770     -0.006852      0.001082
    18   Atom        0.007443     -0.005012     -0.002432
    19   Atom        0.009195     -0.006926     -0.002269
    20   Atom        0.113488     -0.050448     -0.063039
    21   Atom        0.001538     -0.001176     -0.000363
    22   Atom        0.000868     -0.000696     -0.000172
    23   Atom        0.000537     -0.000461     -0.000076
    24   Atom        0.000650     -0.000346     -0.000304
    25   Atom        0.000894     -0.000358     -0.000536
    26   Atom        0.001222     -0.000617     -0.000605
    27   Atom        0.001052     -0.000520     -0.000532
    28   Atom       -0.000344      0.000168      0.000176
    29   Atom       -0.000189      0.000288     -0.000099
    30   Atom       -0.000462      0.000452      0.000010
    31   Atom        0.000176      0.000565     -0.000741
    32   Atom       -0.000466      0.001045     -0.000580
    33   Atom        0.003302      0.001176     -0.004479
    34   Atom       -0.000920      0.001671     -0.000751
    35   Atom        0.000075      0.002909     -0.002984
    36   Atom        0.000621     -0.000369     -0.000251
    37   Atom        0.000360     -0.000650      0.000290
    38   Atom        0.000370     -0.000354     -0.000016
    39   Atom        0.000776     -0.000629     -0.000146
    40   Atom        0.001013     -0.000605     -0.000408
    41   Atom        0.000792     -0.003899      0.003107
    42   Atom        0.002305     -0.001324     -0.000981
    43   Atom        0.003329     -0.003536      0.000207
    44   Atom       -0.258813      0.098175      0.160637
    45   Atom        0.013807     -0.007520     -0.006287
    46   Atom       -0.012136      0.003953      0.008184
    47   Atom        2.273643      0.155633     -2.429277
    48   Atom       -0.000070     -0.000576      0.000646
    49   Atom       -0.000053     -0.000271      0.000323
    50   Atom       -0.000269     -0.000520      0.000789
    51   Atom        0.000131     -0.000464      0.000333
    52   Atom        0.000163     -0.000922      0.000759
    53   Atom        0.000435     -0.001769      0.001334
    54   Atom        0.000754     -0.000737     -0.000018
    55   Atom       -0.000793     -0.002429      0.003222
    56   Atom       -0.000835      0.000780      0.000055
    57   Atom       -0.001484     -0.000899      0.002384
    58   Atom       -0.001756      0.002753     -0.000997
    59   Atom       -0.112644     -0.101448      0.214092
    60   Atom       -0.004227      0.006971     -0.002744
    61   Atom       -0.003172      0.007546     -0.004375
    62   Atom       -0.000610      0.001848     -0.001239
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000289     -0.000924      0.000164
     2   Atom       -0.000325     -0.000406      0.000099
     3   Atom       -0.000114     -0.000066     -0.000002
     4   Atom       -0.000517      0.000398      0.000068
     5   Atom       -0.002042      0.001282     -0.000498
     6   Atom        0.000840     -0.002423      0.000342
     7   Atom       -0.000518     -0.000459      0.000818
     8   Atom       -0.001593     -0.000619      0.001299
     9   Atom       -0.001789     -0.000963      0.003017
    10   Atom       -0.011257     -0.002335      0.005863
    11   Atom       -0.002201      0.000010      0.008736
    12   Atom        0.007160      0.007207      0.012301
    13   Atom       -0.047361     -0.026757      0.101403
    14   Atom        0.000316      0.000846      0.000249
    15   Atom        0.000132      0.001064      0.000025
    16   Atom        0.001192      0.002117      0.000215
    17   Atom        0.001226      0.006683     -0.000254
    18   Atom        0.005729      0.003702      0.002265
    19   Atom        0.007289     -0.006936     -0.005526
    20   Atom       -0.012819      0.018464      0.000889
    21   Atom       -0.000664     -0.001674      0.000428
    22   Atom        0.000052     -0.000885     -0.000029
    23   Atom       -0.000300     -0.000721      0.000204
    24   Atom       -0.000168     -0.000269      0.000049
    25   Atom       -0.000557     -0.000280      0.000126
    26   Atom        0.000226     -0.000196     -0.000016
    27   Atom       -0.000164      0.000122     -0.000001
    28   Atom       -0.000507     -0.000536      0.000778
    29   Atom       -0.000365     -0.000232      0.000429
    30   Atom       -0.000224     -0.000148      0.000737
    31   Atom       -0.001083     -0.000309      0.000472
    32   Atom       -0.000574     -0.000146      0.000288
    33   Atom       -0.005451     -0.000261      0.000949
    34   Atom        0.000451      0.000291      0.001406
    35   Atom        0.004826      0.002518      0.003214
    36   Atom        0.000532      0.000684      0.000311
    37   Atom        0.000321      0.001059      0.000327
    38   Atom        0.000158      0.000531      0.000117
    39   Atom       -0.000286      0.000881     -0.000203
    40   Atom       -0.000003      0.000475     -0.000001
    41   Atom       -0.000840      0.005589     -0.001208
    42   Atom        0.000361     -0.000561      0.000005
    43   Atom        0.001135     -0.004878     -0.001262
    44   Atom        0.192780      0.213107      0.485718
    45   Atom        0.006634     -0.003937     -0.000135
    46   Atom       -0.009073      0.022551     -0.018805
    47   Atom        0.246378      1.681994     -0.167501
    48   Atom        0.000171     -0.000961     -0.000243
    49   Atom        0.000271     -0.000574     -0.000386
    50   Atom        0.000127     -0.000640     -0.000247
    51   Atom        0.000106     -0.000709     -0.000149
    52   Atom        0.000607     -0.001793     -0.000791
    53   Atom        0.000288     -0.002666     -0.000485
    54   Atom        0.000904     -0.001383     -0.000773
    55   Atom        0.002641     -0.005180     -0.003969
    56   Atom        0.000827     -0.000752     -0.001329
    57   Atom        0.000559     -0.000509     -0.001818
    58   Atom        0.010021     -0.004118     -0.005543
    59   Atom       -0.004562     -0.010390     -0.044739
    60   Atom        0.005396     -0.001121      0.000547
    61   Atom        0.004489      0.001001     -0.000636
    62   Atom        0.002079     -0.000446     -0.000996
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0008    -0.104    -0.037    -0.035 -0.2097  0.7449 -0.6334
     1 C(13)  Bbb    -0.0008    -0.101    -0.036    -0.034  0.4364  0.6510  0.6211
              Bcc     0.0015     0.205     0.073     0.068  0.8750 -0.1462 -0.4615
 
              Baa    -0.0006    -0.082    -0.029    -0.027  0.0503 -0.6719  0.7389
     2 C(13)  Bbb    -0.0006    -0.077    -0.028    -0.026  0.3057  0.7147  0.6291
              Bcc     0.0012     0.159     0.057     0.053  0.9508 -0.1942 -0.2413
 
              Baa    -0.0007    -0.098    -0.035    -0.033  0.0584  0.9731  0.2230
     3 C(13)  Bbb    -0.0007    -0.095    -0.034    -0.032  0.0181 -0.2244  0.9743
              Bcc     0.0014     0.192     0.069     0.064  0.9981 -0.0529 -0.0308
 
              Baa    -0.0021    -0.285    -0.102    -0.095  0.1017  0.9845 -0.1427
     4 C(13)  Bbb    -0.0014    -0.186    -0.066    -0.062 -0.0652  0.1498  0.9866
              Bcc     0.0035     0.472     0.168     0.157  0.9927 -0.0910  0.0795
 
              Baa    -0.0024     0.177     0.063     0.059 -0.2321  0.0061  0.9727
     5 O(17)  Bbb    -0.0017     0.120     0.043     0.040  0.3883  0.9174  0.0869
              Bcc     0.0041    -0.297    -0.106    -0.099  0.8918 -0.3978  0.2153
 
              Baa    -0.0032     0.234     0.083     0.078 -0.2748  0.9375 -0.2135
     6 O(17)  Bbb    -0.0007     0.048     0.017     0.016  0.6354  0.3437  0.6915
              Bcc     0.0039    -0.282    -0.101    -0.094  0.7216  0.0544 -0.6901
 
              Baa    -0.0007    -0.094    -0.033    -0.031  0.9255  0.2223  0.3068
     7 C(13)  Bbb    -0.0006    -0.082    -0.029    -0.027 -0.0794 -0.6779  0.7308
              Bcc     0.0013     0.176     0.063     0.059 -0.3704  0.7007  0.6097
 
              Baa    -0.0016    -0.208    -0.074    -0.070 -0.1474 -0.4284  0.8915
     8 C(13)  Bbb    -0.0015    -0.196    -0.070    -0.065  0.8948  0.3262  0.3047
              Bcc     0.0030     0.404     0.144     0.135 -0.4214  0.8426  0.3353
 
              Baa    -0.0044    -0.589    -0.210    -0.196  0.9765  0.1280  0.1734
     9 C(13)  Bbb    -0.0024    -0.318    -0.113    -0.106 -0.1109 -0.3914  0.9135
              Bcc     0.0068     0.907     0.324     0.303 -0.1848  0.9113  0.3680
 
              Baa    -0.0123    -1.649    -0.588    -0.550 -0.1418 -0.4114  0.9004
    10 C(13)  Bbb    -0.0052    -0.696    -0.248    -0.232  0.7070  0.5945  0.3830
              Bcc     0.0175     2.344     0.836     0.782  0.6928 -0.6909 -0.2066
 
              Baa    -0.0102    -0.395    -0.141    -0.132 -0.1199 -0.4409  0.8895
    11 N(14)  Bbb    -0.0022    -0.086    -0.031    -0.029  0.9835  0.0693  0.1669
              Bcc     0.0125     0.481     0.172     0.160 -0.1352  0.8949  0.4253
 
              Baa    -0.0181    -2.425    -0.865    -0.809 -0.1632 -0.3970  0.9032
    12 C(13)  Bbb    -0.0014    -0.182    -0.065    -0.061  0.8217 -0.5614 -0.0983
              Bcc     0.0194     2.608     0.930     0.870  0.5460  0.7261  0.4178
 
              Baa    -0.1115    -4.299    -1.534    -1.434  0.9728  0.1006  0.2086
    13 N(14)  Bbb    -0.0819    -3.158    -1.127    -1.053 -0.1440 -0.4424  0.8852
              Bcc     0.1934     7.458     2.661     2.488 -0.1813  0.8911  0.4159
 
              Baa    -0.0007    -0.088    -0.031    -0.029 -0.3487 -0.5889  0.7291
    14 C(13)  Bbb    -0.0006    -0.081    -0.029    -0.027 -0.4890  0.7780  0.3945
              Bcc     0.0013     0.169     0.060     0.056  0.7995  0.2189  0.5593
 
              Baa    -0.0010    -0.132    -0.047    -0.044 -0.3406  0.6352  0.6932
    15 C(13)  Bbb    -0.0009    -0.124    -0.044    -0.041  0.2263  0.7710 -0.5953
              Bcc     0.0019     0.256     0.091     0.085  0.9126  0.0459  0.4064
 
              Baa    -0.0029    -0.396    -0.141    -0.132 -0.3232  0.1175  0.9390
    16 C(13)  Bbb    -0.0016    -0.217    -0.077    -0.072 -0.1509  0.9732 -0.1737
              Bcc     0.0046     0.612     0.218     0.204  0.9342  0.1978  0.2968
 
              Baa    -0.0071    -0.957    -0.342    -0.319 -0.1853  0.9660  0.1805
    17 C(13)  Bbb    -0.0034    -0.458    -0.164    -0.153 -0.5466 -0.2540  0.7979
              Bcc     0.0106     1.416     0.505     0.472  0.8166  0.0492  0.5751
 
              Baa    -0.0074    -0.285    -0.102    -0.095 -0.3112  0.9306 -0.1925
    18 N(14)  Bbb    -0.0036    -0.140    -0.050    -0.047 -0.3509  0.0757  0.9333
              Bcc     0.0110     0.426     0.152     0.142  0.8832  0.3580  0.3030
 
              Baa    -0.0110    -1.476    -0.527    -0.492 -0.1755  0.8888  0.4233
    19 C(13)  Bbb    -0.0050    -0.669    -0.239    -0.223  0.5330 -0.2757  0.7999
              Bcc     0.0160     2.145     0.765     0.715  0.8277  0.3660 -0.4254
 
              Baa    -0.0653    -2.518    -0.899    -0.840 -0.1125 -0.1559  0.9813
    20 N(14)  Bbb    -0.0511    -1.969    -0.703    -0.657  0.0584  0.9849  0.1632
              Bcc     0.1164     4.488     1.601     1.497  0.9919 -0.0757  0.1017
 
              Baa    -0.0014    -0.733    -0.261    -0.244 -0.2338  0.6933 -0.6816
    21 H(1)   Bbb    -0.0013    -0.695    -0.248    -0.232  0.4797  0.6920  0.5394
              Bcc     0.0027     1.427     0.509     0.476  0.8457 -0.2009 -0.4944
 
              Baa    -0.0007    -0.372    -0.133    -0.124 -0.0366  0.9993 -0.0058
    22 H(1)   Bbb    -0.0007    -0.362    -0.129    -0.121  0.4961  0.0232  0.8680
              Bcc     0.0014     0.734     0.262     0.245  0.8675  0.0289 -0.4966
 
              Baa    -0.0006    -0.296    -0.106    -0.099  0.4162 -0.4214  0.8057
    23 H(1)   Bbb    -0.0005    -0.290    -0.103    -0.097  0.4091  0.8782  0.2479
              Bcc     0.0011     0.586     0.209     0.195  0.8120 -0.2264 -0.5379
 
              Baa    -0.0004    -0.202    -0.072    -0.067  0.0722 -0.6969  0.7135
    24 H(1)   Bbb    -0.0004    -0.197    -0.070    -0.066  0.2879  0.6995  0.6541
              Bcc     0.0007     0.399     0.142     0.133  0.9549 -0.1582 -0.2512
 
              Baa    -0.0006    -0.321    -0.115    -0.107 -0.0319 -0.5163  0.8558
    25 H(1)   Bbb    -0.0006    -0.299    -0.107    -0.100  0.3930  0.7808  0.4857
              Bcc     0.0012     0.620     0.221     0.207  0.9190 -0.3518 -0.1780
 
              Baa    -0.0006    -0.345    -0.123    -0.115 -0.1477  0.9312 -0.3334
    26 H(1)   Bbb    -0.0006    -0.332    -0.119    -0.111  0.0571  0.3445  0.9370
              Bcc     0.0013     0.677     0.242     0.226  0.9874  0.1193 -0.1040
 
              Baa    -0.0006    -0.294    -0.105    -0.098 -0.1228 -0.6291  0.7675
    27 H(1)   Bbb    -0.0005    -0.281    -0.100    -0.094  0.0305  0.7706  0.6366
              Bcc     0.0011     0.575     0.205     0.192  0.9920 -0.1016  0.0755
 
              Baa    -0.0007    -0.364    -0.130    -0.121  0.8893  0.1296  0.4386
    28 H(1)   Bbb    -0.0006    -0.321    -0.115    -0.107  0.1965  0.7577 -0.6223
              Bcc     0.0013     0.685     0.244     0.229 -0.4130  0.6396  0.6484
 
              Baa    -0.0004    -0.206    -0.074    -0.069  0.8804  0.4743  0.0031
    29 H(1)   Bbb    -0.0004    -0.200    -0.071    -0.067  0.2316 -0.4355  0.8699
              Bcc     0.0008     0.406     0.145     0.136 -0.4139  0.7651  0.4933
 
              Baa    -0.0005    -0.290    -0.104    -0.097 -0.3818 -0.6033  0.7001
    30 H(1)   Bbb    -0.0005    -0.269    -0.096    -0.090  0.9076 -0.1015  0.4074
              Bcc     0.0010     0.559     0.199     0.186 -0.1747  0.7910  0.5864
 
              Baa    -0.0009    -0.480    -0.171    -0.160 -0.1329 -0.3916  0.9105
    31 H(1)   Bbb    -0.0007    -0.376    -0.134    -0.126  0.7741  0.5326  0.3421
              Bcc     0.0016     0.856     0.306     0.286 -0.6189  0.7503  0.2323
 
              Baa    -0.0007    -0.370    -0.132    -0.124  0.7830  0.1588  0.6014
    32 H(1)   Bbb    -0.0006    -0.320    -0.114    -0.107 -0.5343 -0.3232  0.7810
              Bcc     0.0013     0.690     0.246     0.230 -0.3184  0.9329  0.1682
 
              Baa    -0.0048    -2.536    -0.905    -0.846 -0.1866 -0.3202  0.9288
    33 H(1)   Bbb    -0.0031    -1.650    -0.589    -0.550  0.6126  0.7012  0.3648
              Bcc     0.0078     4.186     1.494     1.396  0.7681 -0.6370 -0.0653
 
              Baa    -0.0014    -0.752    -0.268    -0.251 -0.1825 -0.3859  0.9043
    34 H(1)   Bbb    -0.0010    -0.529    -0.189    -0.176  0.9704 -0.2186  0.1025
              Bcc     0.0024     1.281     0.457     0.427  0.1581  0.8963  0.4144
 
              Baa    -0.0045    -2.403    -0.857    -0.801 -0.2767 -0.2249  0.9343
    35 H(1)   Bbb    -0.0035    -1.884    -0.672    -0.628  0.7780 -0.6231  0.0803
              Bcc     0.0080     4.287     1.530     1.430  0.5641  0.7491  0.3474
 
              Baa    -0.0006    -0.339    -0.121    -0.113 -0.2775 -0.4423  0.8529
    36 H(1)   Bbb    -0.0006    -0.319    -0.114    -0.106 -0.5059  0.8220  0.2616
              Bcc     0.0012     0.658     0.235     0.219  0.8168  0.3589  0.4518
 
              Baa    -0.0008    -0.403    -0.144    -0.134  0.2195  0.8453 -0.4871
    37 H(1)   Bbb    -0.0007    -0.388    -0.139    -0.129  0.6776 -0.4912 -0.5473
              Bcc     0.0015     0.791     0.282     0.264  0.7019  0.2099  0.6806
 
              Baa    -0.0004    -0.210    -0.075    -0.070  0.2814  0.7301 -0.6227
    38 H(1)   Bbb    -0.0004    -0.204    -0.073    -0.068 -0.5201  0.6614  0.5404
              Bcc     0.0008     0.414     0.148     0.138  0.8064  0.1718  0.5658
 
              Baa    -0.0007    -0.379    -0.135    -0.127 -0.2091  0.7698  0.6031
    39 H(1)   Bbb    -0.0007    -0.352    -0.126    -0.117  0.4981  0.6145 -0.6118
              Bcc     0.0014     0.731     0.261     0.244  0.8415 -0.1725  0.5119
 
              Baa    -0.0006    -0.323    -0.115    -0.108  0.0005  1.0000  0.0048
    40 H(1)   Bbb    -0.0006    -0.294    -0.105    -0.098 -0.2903 -0.0045  0.9569
              Bcc     0.0012     0.617     0.220     0.206  0.9569 -0.0019  0.2902
 
              Baa    -0.0041    -2.196    -0.784    -0.733 -0.1550  0.9478  0.2785
    41 H(1)   Bbb    -0.0037    -1.987    -0.709    -0.663  0.7646  0.2936 -0.5737
              Bcc     0.0078     4.183     1.493     1.395  0.6256 -0.1240  0.7703
 
              Baa    -0.0014    -0.732    -0.261    -0.244 -0.1250  0.9731 -0.1933
    42 H(1)   Bbb    -0.0011    -0.566    -0.202    -0.189  0.1389  0.2101  0.9678
              Bcc     0.0024     1.297     0.463     0.433  0.9824  0.0942 -0.1614
 
              Baa    -0.0040    -2.126    -0.759    -0.709  0.1767  0.8667  0.4665
    43 H(1)   Bbb    -0.0032    -1.688    -0.602    -0.563  0.5802 -0.4745  0.6619
              Bcc     0.0071     3.814     1.361     1.272  0.7951  0.1537 -0.5867
 
              Baa    -0.3590    25.979     9.270     8.666 -0.3132 -0.6264  0.7139
    44 O(17)  Bbb    -0.3430    24.821     8.857     8.279  0.9055 -0.4237  0.0255
              Bcc     0.7020   -50.799   -18.126   -16.945  0.2865  0.6544  0.6998
 
              Baa    -0.0097    -5.192    -1.853    -1.732 -0.3059  0.8986 -0.3144
    45 H(1)   Bbb    -0.0066    -3.531    -1.260    -1.178  0.0666  0.3497  0.9345
              Bcc     0.0163     8.723     3.113     2.910  0.9497  0.2649 -0.1668
 
              Baa    -0.0270   -14.411    -5.142    -4.807  0.8074 -0.1149 -0.5787
    46 H(1)   Bbb    -0.0091    -4.871    -1.738    -1.625  0.3963  0.8322  0.3877
              Bcc     0.0361    19.282     6.880     6.432  0.4371 -0.5424  0.7175
 
              Baa    -2.9865  -422.832  -150.877  -141.042 -0.3069  0.0746  0.9488
    47 Cu(63) Bbb     0.1606    22.732     8.111     7.583 -0.0427  0.9948 -0.0921
              Bcc     2.8259   400.100   142.766   133.459  0.9508  0.0688  0.3021
 
              Baa    -0.0007    -0.099    -0.035    -0.033  0.8227 -0.0194  0.5681
    48 C(13)  Bbb    -0.0006    -0.083    -0.030    -0.028 -0.0704  0.9882  0.1357
              Bcc     0.0014     0.182     0.065     0.061 -0.5641 -0.1517  0.8117
 
              Baa    -0.0005    -0.251    -0.090    -0.084  0.6555  0.3752  0.6554
    49 H(1)   Bbb    -0.0005    -0.242    -0.086    -0.081 -0.5233  0.8514  0.0361
              Bcc     0.0009     0.493     0.176     0.165 -0.5445 -0.3666  0.7544
 
              Baa    -0.0006    -0.308    -0.110    -0.103  0.7487 -0.6183  0.2390
    50 H(1)   Bbb    -0.0006    -0.298    -0.106    -0.099  0.5119  0.7683  0.3841
              Bcc     0.0011     0.606     0.216     0.202 -0.4211 -0.1653  0.8918
 
              Baa    -0.0005    -0.269    -0.096    -0.090  0.4470  0.7349  0.5100
    51 H(1)   Bbb    -0.0005    -0.250    -0.089    -0.083 -0.6156  0.6664 -0.4207
              Bcc     0.0010     0.518     0.185     0.173 -0.6491 -0.1259  0.7502
 
              Baa    -0.0014    -0.184    -0.066    -0.061  0.6874  0.2637  0.6767
    52 C(13)  Bbb    -0.0012    -0.160    -0.057    -0.053 -0.3799  0.9247  0.0255
              Bcc     0.0026     0.344     0.123     0.115 -0.6190 -0.2746  0.7358
 
              Baa    -0.0019    -1.022    -0.365    -0.341  0.4820  0.7177  0.5026
    53 H(1)   Bbb    -0.0017    -0.923    -0.329    -0.308 -0.5974  0.6888 -0.4107
              Bcc     0.0036     1.945     0.694     0.649 -0.6409 -0.1023  0.7608
 
              Baa    -0.0012    -0.657    -0.234    -0.219 -0.0495  0.8670  0.4959
    54 H(1)   Bbb    -0.0010    -0.556    -0.199    -0.186  0.6749 -0.3370  0.6565
              Bcc     0.0023     1.213     0.433     0.405  0.7363  0.3671 -0.5684
 
              Baa    -0.0045    -0.601    -0.214    -0.200  0.1193  0.8476  0.5171
    55 C(13)  Bbb    -0.0043    -0.579    -0.207    -0.193  0.8467 -0.3588  0.3929
              Bcc     0.0088     1.180     0.421     0.394 -0.5186 -0.3909  0.7604
 
              Baa    -0.0013    -0.677    -0.242    -0.226  0.9030 -0.0927  0.4195
    56 H(1)   Bbb    -0.0009    -0.498    -0.178    -0.166 -0.2567  0.6665  0.6999
              Bcc     0.0022     1.176     0.419     0.392  0.3445  0.7397 -0.5780
 
              Baa    -0.0020    -1.042    -0.372    -0.348 -0.6267  0.7421  0.2377
    57 H(1)   Bbb    -0.0013    -0.714    -0.255    -0.238  0.7659  0.5303  0.3637
              Bcc     0.0033     1.757     0.627     0.586 -0.1439 -0.4099  0.9007
 
              Baa    -0.0098    -1.313    -0.468    -0.438  0.7722 -0.6342 -0.0381
    58 C(13)  Bbb    -0.0042    -0.560    -0.200    -0.187  0.2929  0.3021  0.9071
              Bcc     0.0140     1.873     0.668     0.625  0.5638  0.7117 -0.4191
 
              Baa    -0.1168     8.451     3.016     2.819  0.8375  0.5373  0.0990
    59 O(17)  Bbb    -0.1038     7.511     2.680     2.505 -0.5456  0.8321  0.0993
              Bcc     0.2206   -15.962    -5.696    -5.324 -0.0290 -0.1371  0.9901
 
              Baa    -0.0068    -0.262    -0.093    -0.087  0.8857 -0.3591  0.2942
    60 N(14)  Bbb    -0.0024    -0.091    -0.033    -0.030 -0.2755  0.1033  0.9557
              Bcc     0.0091     0.353     0.126     0.118  0.3736  0.9276  0.0074
 
              Baa    -0.0058    -3.078    -1.098    -1.027  0.7181 -0.2727 -0.6403
    61 H(1)   Bbb    -0.0034    -1.822    -0.650    -0.608  0.6072 -0.2041  0.7679
              Bcc     0.0092     4.900     1.748     1.634  0.3401  0.9402 -0.0190
 
              Baa    -0.0018    -0.976    -0.348    -0.325  0.7965 -0.5295 -0.2921
    62 H(1)   Bbb    -0.0015    -0.783    -0.279    -0.261  0.3708  0.0462  0.9275
              Bcc     0.0033     1.758     0.627     0.586  0.4776  0.8471 -0.2331
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19960 LenP2D=   75073.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000231812   -0.000044601    0.000271601
      3        6          -0.000087380   -0.000037750   -0.000369872
      4        6           0.000408896   -0.000387002   -0.000293630
      5        8           0.000022230   -0.000295268    0.000551129
      6        8          -0.001218818   -0.000175138    0.000657603
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000027363    0.000077804   -0.000082497
      9        6           0.000026712    0.000030562    0.000175289
     10        6           0.000275272   -0.000125541   -0.000389025
     11        7          -0.000078151    0.000121533    0.000243250
     12        6          -0.000182474   -0.000224936   -0.000464630
     13        7           0.000786845   -0.001884829   -0.000034911
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000459508   -0.000951091    0.000716359
     16        6           0.000371540    0.000606868   -0.001340949
     17        6           0.000001771    0.000171968   -0.000231639
     18        7          -0.000611721   -0.000108635    0.000099979
     19        6           0.000159259    0.000604807   -0.000459932
     20        7           0.000021857   -0.000052956    0.000618701
     21        1          -0.000240224   -0.000265980    0.000203445
     22        1           0.000042467   -0.000006886    0.000024723
     23        1          -0.000018146    0.000051859   -0.000061135
     24        1          -0.000018121   -0.000003308    0.000009285
     25        1          -0.000009811    0.000025873    0.000020301
     26        1          -0.000006239    0.000045206   -0.000009464
     27        1           0.000068005    0.000023885    0.000031197
     28        1           0.000027486    0.000033752    0.000005099
     29        1          -0.000008385   -0.000043085    0.000044849
     30        1          -0.000053366   -0.000005767    0.000010891
     31        1           0.000025019    0.000021922   -0.000019209
     32        1           0.000023661   -0.000040457   -0.000015577
     33        1          -0.000140418   -0.000231100   -0.000055966
     34        1          -0.000017231   -0.000042262    0.000038690
     35        1           0.000118362   -0.000099199   -0.000002496
     36        1          -0.000064811   -0.000085965   -0.000109007
     37        1          -0.000032179    0.000036977   -0.000127738
     38        1           0.000112314   -0.000010727    0.000010302
     39        1           0.000326062    0.000213709    0.000096312
     40        1          -0.000221565   -0.000233798   -0.000024949
     41        1          -0.000188199   -0.000016768    0.000051405
     42        1           0.000043158   -0.000063534    0.000140590
     43        1           0.000014995   -0.000055664    0.000013487
     44        8          -0.000170551    0.000370020    0.000781950
     45        1           0.000954748    0.000575294   -0.000551557
     46        1           0.000526305   -0.000345496   -0.000460708
     47       29          -0.000152686    0.002407324    0.000222637
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000045949    0.000036553    0.000000207
     50        1          -0.000047933    0.000015265   -0.000027872
     51        1           0.000003685    0.000017625   -0.000119079
     52        6           0.000470339   -0.000011370   -0.000565386
     53        1           0.000162193    0.000744524    0.000319840
     54        1           0.000001473    0.000107825   -0.000110963
     55        6          -0.000403309   -0.000469267    0.000068067
     56        1           0.000007997   -0.000014016   -0.000014094
     57        1           0.000016083   -0.000032471    0.000041186
     58        6          -0.000350311   -0.000640490    0.000636656
     59        8          -0.000205787    0.000031180   -0.000424308
     60        7          -0.000104884    0.000203670    0.000163723
     61        1          -0.000140949   -0.000201922   -0.000271200
     62        1          -0.000085394   -0.000002188   -0.000032681
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002407324 RMS     0.000372435

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002391218 RMS     0.000292550
 Search for a local minimum.
 Step number   1 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00262
     Eigenvalues ---    0.00324   0.00432   0.00580   0.00714   0.00786
     Eigenvalues ---    0.00816   0.01006   0.01390   0.01412   0.01489
     Eigenvalues ---    0.01733   0.01753   0.01828   0.01852   0.01860
     Eigenvalues ---    0.01953   0.01994   0.02056   0.02114   0.02149
     Eigenvalues ---    0.02200   0.02279   0.02288   0.02343   0.02446
     Eigenvalues ---    0.02483   0.02798   0.03050   0.03414   0.03523
     Eigenvalues ---    0.03831   0.04060   0.04139   0.04233   0.04381
     Eigenvalues ---    0.04631   0.04696   0.04862   0.05184   0.05276
     Eigenvalues ---    0.05334   0.05347   0.05357   0.05398   0.05423
     Eigenvalues ---    0.05424   0.05474   0.05515   0.05520   0.05532
     Eigenvalues ---    0.05669   0.06052   0.06505   0.07344   0.08254
     Eigenvalues ---    0.08535   0.08734   0.08951   0.09203   0.09470
     Eigenvalues ---    0.09753   0.10986   0.11548   0.11980   0.12133
     Eigenvalues ---    0.12352   0.12384   0.12487   0.12765   0.12939
     Eigenvalues ---    0.13383   0.14708   0.15009   0.15860   0.15996
     Eigenvalues ---    0.15997   0.15997   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.17922   0.18863
     Eigenvalues ---    0.19502   0.20460   0.21455   0.21817   0.21943
     Eigenvalues ---    0.22097   0.22369   0.22685   0.22789   0.23217
     Eigenvalues ---    0.23524   0.24052   0.24212   0.24768   0.24811
     Eigenvalues ---    0.24974   0.26674   0.27078   0.27266   0.27577
     Eigenvalues ---    0.27996   0.28230   0.30216   0.30787   0.31564
     Eigenvalues ---    0.31906   0.33714   0.33839   0.33870   0.33888
     Eigenvalues ---    0.33891   0.33905   0.33932   0.33933   0.33950
     Eigenvalues ---    0.33984   0.33994   0.34027   0.34031   0.34048
     Eigenvalues ---    0.34082   0.34095   0.34122   0.34125   0.34149
     Eigenvalues ---    0.34175   0.34228   0.34232   0.34292   0.34346
     Eigenvalues ---    0.35950   0.36204   0.36344   0.36436   0.38998
     Eigenvalues ---    0.39634   0.39947   0.42530   0.42718   0.44707
     Eigenvalues ---    0.44912   0.45448   0.45578   0.45650   0.45781
     Eigenvalues ---    0.48281   0.49668   0.49798   0.50638   0.54084
     Eigenvalues ---    0.54493   0.54856   0.70556   0.760011000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.03803631D-04 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.08510079 RMS(Int)=  0.00392039
 Iteration  2 RMS(Cart)=  0.00632300 RMS(Int)=  0.00007699
 Iteration  3 RMS(Cart)=  0.00006588 RMS(Int)=  0.00007377
 Iteration  4 RMS(Cart)=  0.00000516 RMS(Int)=  0.00007379
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007379
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12371  -0.00007   0.00000   0.00000   0.00000  -8.12371
    Y1        0.52668  -0.00023   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00026   0.00000   0.00000   0.00000   2.36301
    X7       -2.77126   0.00020   0.00000   0.00000   0.00000  -2.77126
    Y7        8.60969  -0.00018   0.00000   0.00000   0.00000   8.60969
    Z7        3.88836  -0.00007   0.00000   0.00000   0.00000   3.88836
   X14       11.06382  -0.00013   0.00000   0.00000   0.00000  11.06382
   Y14        1.34068  -0.00058   0.00000   0.00000   0.00000   1.34068
   Z14        3.96088  -0.00023   0.00000   0.00000   0.00000   3.96088
   X48       -5.00629  -0.00001   0.00000   0.00000   0.00000  -5.00629
   Y48       -4.05067   0.00036   0.00000   0.00000   0.00000  -4.05067
   Z48        6.94882  -0.00036   0.00000   0.00000   0.00000   6.94882
    R1        2.91902  -0.00016   0.00000  -0.00020  -0.00028   2.91874
    R2        2.07278  -0.00032   0.00000  -0.00093  -0.00106   2.07171
    R3        2.06941   0.00001   0.00000   0.00002   0.00010   2.06951
    R4        2.07491  -0.00001   0.00000  -0.00004   0.00007   2.07497
    R5        2.93706   0.00015   0.00000   0.00125   0.00115   2.93822
    R6        2.07445   0.00002   0.00000   0.00006   0.00006   2.07451
    R7        2.07443   0.00002   0.00000   0.00005   0.00005   2.07448
    R8        2.85859  -0.00007   0.00000  -0.00002  -0.00016   2.85844
    R9        2.06749  -0.00004   0.00000  -0.00012  -0.00012   2.06737
   R10        2.07248  -0.00006   0.00000  -0.00017  -0.00017   2.07232
   R11        2.37951  -0.00022   0.00000  -0.00012  -0.00014   2.37937
   R12        2.57335  -0.00055   0.00000  -0.00072  -0.00062   2.57273
   R13        4.75663  -0.00007   0.00000  -0.00446  -0.00460   4.75203
   R14        1.96041   0.00100   0.00000   0.00250   0.00249   1.96290
   R15        2.93794   0.00015   0.00000   0.00011   0.00023   2.93816
   R16        2.07170  -0.00003   0.00000  -0.00010  -0.00013   2.07158
   R17        2.07080  -0.00001   0.00000  -0.00004  -0.00004   2.07076
   R18        2.07602  -0.00005   0.00000  -0.00013  -0.00016   2.07586
   R19        2.84197   0.00026   0.00000   0.00032   0.00033   2.84230
   R20        2.06946  -0.00002   0.00000  -0.00007  -0.00007   2.06940
   R21        2.07816  -0.00002   0.00000  -0.00007  -0.00007   2.07809
   R22        2.62037   0.00017   0.00000   0.00028   0.00032   2.62069
   R23        2.65485   0.00015   0.00000   0.00041   0.00041   2.65526
   R24        2.65863  -0.00031   0.00000  -0.00104  -0.00106   2.65757
   R25        2.04160   0.00023   0.00000   0.00064   0.00064   2.04224
   R26        2.58255   0.00042   0.00000   0.00070   0.00069   2.58324
   R27        1.91310  -0.00002   0.00000  -0.00005  -0.00005   1.91305
   R28        2.54069  -0.00035   0.00000  -0.00074  -0.00075   2.53994
   R29        2.03405   0.00013   0.00000   0.00037   0.00037   2.03442
   R30        3.84419  -0.00239   0.00000  -0.01941  -0.01943   3.82475
   R31        2.92975   0.00040   0.00000   0.00185   0.00182   2.93158
   R32        2.07340  -0.00002   0.00000  -0.00006  -0.00010   2.07331
   R33        2.07193  -0.00004   0.00000  -0.00011  -0.00015   2.07178
   R34        2.07119   0.00009   0.00000   0.00027   0.00036   2.07155
   R35        2.84069   0.00035   0.00000   0.00121   0.00112   2.84181
   R36        2.07284  -0.00013   0.00000  -0.00038  -0.00038   2.07246
   R37        2.07550  -0.00019   0.00000  -0.00055  -0.00055   2.07495
   R38        2.61912  -0.00012   0.00000  -0.00025  -0.00030   2.61881
   R39        2.65252  -0.00025   0.00000  -0.00060  -0.00061   2.65191
   R40        2.64662  -0.00067   0.00000  -0.00141  -0.00148   2.64515
   R41        2.03546   0.00014   0.00000   0.00040   0.00040   2.03586
   R42        2.58933  -0.00019   0.00000  -0.00035  -0.00036   2.58897
   R43        1.91459  -0.00004   0.00000  -0.00008  -0.00008   1.91451
   R44        2.53708   0.00032   0.00000   0.00061   0.00061   2.53769
   R45        2.03763  -0.00002   0.00000  -0.00007  -0.00007   2.03756
   R46        3.74948  -0.00045   0.00000  -0.00289  -0.00297   3.74651
   R47        2.89184  -0.00009   0.00000  -0.00079  -0.00083   2.89102
   R48        1.85814  -0.00037   0.00000  -0.00104  -0.00103   1.85710
   R49        3.54219  -0.00066   0.00000  -0.00388  -0.00389   3.53831
   R50        3.92496   0.00047   0.00000   0.00414   0.00425   3.92921
   R51        2.07520  -0.00005   0.00000  -0.00014  -0.00019   2.07500
   R52        2.07515  -0.00005   0.00000  -0.00013  -0.00019   2.07496
   R53        2.07124   0.00000   0.00000   0.00000  -0.00003   2.07122
   R54        2.91287   0.00020   0.00000   0.00053   0.00079   2.91366
   R55        2.07036   0.00065   0.00000   0.00191   0.00191   2.07227
   R56        2.07356   0.00004   0.00000   0.00011   0.00011   2.07367
   R57        2.94870  -0.00023   0.00000  -0.00080  -0.00077   2.94793
   R58        2.07415   0.00001   0.00000   0.00003   0.00003   2.07418
   R59        2.06840   0.00003   0.00000   0.00009   0.00009   2.06849
   R60        2.87028  -0.00015   0.00000  -0.00056  -0.00043   2.86985
   R61        2.42828   0.00079   0.00000   0.00131   0.00137   2.42965
   R62        2.55260   0.00022   0.00000   0.00041   0.00041   2.55301
   R63        1.92317   0.00017   0.00000   0.00038   0.00038   1.92355
   R64        1.91228   0.00006   0.00000   0.00012   0.00012   1.91240
    A1        1.94126   0.00028   0.00000   0.00188   0.00198   1.94324
    A2        1.93109   0.00002   0.00000  -0.00014  -0.00016   1.93094
    A3        1.92892  -0.00014   0.00000  -0.00072  -0.00076   1.92816
    A4        1.89301  -0.00018   0.00000  -0.00135  -0.00131   1.89170
    A5        1.88285  -0.00002   0.00000   0.00033   0.00035   1.88320
    A6        1.88494   0.00003   0.00000  -0.00004  -0.00016   1.88478
    A7        1.96643   0.00017   0.00000   0.00252   0.00230   1.96874
    A8        1.91695  -0.00013   0.00000  -0.00178  -0.00162   1.91533
    A9        1.92040   0.00002   0.00000   0.00053   0.00051   1.92091
   A10        1.88838   0.00000   0.00000  -0.00048  -0.00042   1.88796
   A11        1.89899  -0.00009   0.00000  -0.00039  -0.00034   1.89866
   A12        1.86988   0.00002   0.00000  -0.00056  -0.00058   1.86930
   A13        1.91717  -0.00006   0.00000   0.00069   0.00027   1.91744
   A14        1.93226  -0.00005   0.00000   0.00027   0.00041   1.93267
   A15        1.91095   0.00007   0.00000  -0.00067  -0.00059   1.91036
   A16        1.90559   0.00013   0.00000   0.00160   0.00168   1.90726
   A17        1.89756  -0.00010   0.00000  -0.00200  -0.00182   1.89574
   A18        1.89988   0.00000   0.00000   0.00006   0.00001   1.89989
   A19        2.16131  -0.00041   0.00000  -0.00180  -0.00191   2.15941
   A20        1.99602   0.00033   0.00000   0.00157   0.00154   1.99756
   A21        2.12408   0.00008   0.00000   0.00015   0.00027   2.12436
   A22        1.74917   0.00038   0.00000   0.00149   0.00137   1.75054
   A23        1.94063  -0.00073   0.00000  -0.00538  -0.00535   1.93527
   A24        1.93744   0.00001   0.00000  -0.00001  -0.00003   1.93740
   A25        1.91980   0.00006   0.00000   0.00040   0.00037   1.92016
   A26        1.95403   0.00003   0.00000   0.00021   0.00019   1.95422
   A27        1.88882  -0.00004   0.00000  -0.00031  -0.00029   1.88853
   A28        1.88746  -0.00003   0.00000  -0.00026  -0.00022   1.88724
   A29        1.87395  -0.00003   0.00000  -0.00005  -0.00003   1.87391
   A30        1.97279   0.00054   0.00000   0.00146   0.00141   1.97421
   A31        1.91291  -0.00016   0.00000  -0.00043  -0.00042   1.91249
   A32        1.90906  -0.00010   0.00000   0.00019   0.00021   1.90927
   A33        1.88521  -0.00018   0.00000  -0.00064  -0.00063   1.88458
   A34        1.92322  -0.00019   0.00000  -0.00037  -0.00036   1.92286
   A35        1.85693   0.00006   0.00000  -0.00033  -0.00033   1.85660
   A36        2.31108  -0.00017   0.00000  -0.00045  -0.00040   2.31068
   A37        2.13624   0.00035   0.00000   0.00081   0.00076   2.13699
   A38        1.83479  -0.00018   0.00000  -0.00025  -0.00026   1.83453
   A39        1.90424   0.00011   0.00000  -0.00010  -0.00012   1.90412
   A40        2.25052   0.00017   0.00000   0.00193   0.00202   2.25255
   A41        2.12796  -0.00028   0.00000  -0.00176  -0.00182   2.12614
   A42        1.90413  -0.00004   0.00000   0.00003   0.00003   1.90416
   A43        2.18720   0.00002   0.00000  -0.00001  -0.00001   2.18719
   A44        2.19185   0.00002   0.00000  -0.00001  -0.00001   2.19183
   A45        1.91104  -0.00009   0.00000  -0.00060  -0.00061   1.91043
   A46        2.17038   0.00012   0.00000   0.00075   0.00075   2.17113
   A47        2.20165  -0.00003   0.00000  -0.00018  -0.00017   2.20148
   A48        1.87045   0.00020   0.00000   0.00097   0.00100   1.87144
   A49        2.20285  -0.00068   0.00000  -0.00238  -0.00248   2.20037
   A50        2.16599   0.00049   0.00000   0.00256   0.00261   2.16860
   A51        1.94281  -0.00020   0.00000  -0.00166  -0.00163   1.94118
   A52        1.93539  -0.00001   0.00000  -0.00005  -0.00002   1.93536
   A53        1.92604   0.00000   0.00000   0.00042   0.00037   1.92642
   A54        1.89200   0.00003   0.00000  -0.00052  -0.00047   1.89153
   A55        1.88371   0.00010   0.00000   0.00060   0.00056   1.88427
   A56        1.88193   0.00009   0.00000   0.00131   0.00127   1.88321
   A57        1.94478  -0.00028   0.00000  -0.00107  -0.00130   1.94349
   A58        1.90910   0.00011   0.00000   0.00300   0.00306   1.91216
   A59        1.91499   0.00006   0.00000  -0.00230  -0.00224   1.91275
   A60        1.91030   0.00038   0.00000   0.00557   0.00562   1.91592
   A61        1.92269  -0.00011   0.00000  -0.00359  -0.00354   1.91914
   A62        1.86002  -0.00014   0.00000  -0.00154  -0.00156   1.85846
   A63        2.29334  -0.00061   0.00000  -0.00229  -0.00236   2.29098
   A64        2.15369   0.00054   0.00000   0.00201   0.00205   2.15575
   A65        1.83231   0.00007   0.00000   0.00010   0.00013   1.83244
   A66        1.90703  -0.00006   0.00000  -0.00033  -0.00035   1.90668
   A67        2.26381   0.00016   0.00000   0.00101   0.00102   2.26483
   A68        2.11223  -0.00011   0.00000  -0.00065  -0.00064   2.11159
   A69        1.90456   0.00007   0.00000   0.00045   0.00040   1.90496
   A70        2.18855  -0.00018   0.00000  -0.00106  -0.00105   2.18749
   A71        2.18993   0.00011   0.00000   0.00074   0.00075   2.19068
   A72        1.90587  -0.00030   0.00000  -0.00107  -0.00110   1.90477
   A73        2.17317   0.00014   0.00000   0.00049   0.00049   2.17367
   A74        2.20414   0.00016   0.00000   0.00058   0.00058   2.20472
   A75        1.87489   0.00021   0.00000   0.00087   0.00089   1.87578
   A76        2.16080  -0.00003   0.00000  -0.00034  -0.00041   2.16040
   A77        2.24357  -0.00019   0.00000  -0.00114  -0.00112   2.24244
   A78        1.66884   0.00022   0.00000  -0.00096  -0.00101   1.66783
   A79        2.27677   0.00015   0.00000  -0.00148  -0.00144   2.27533
   A80        2.00431  -0.00023   0.00000   0.00020   0.00023   2.00454
   A81        1.94681  -0.00057   0.00000  -0.00646  -0.00636   1.94045
   A82        1.71048  -0.00048   0.00000  -0.00268  -0.00268   1.70780
   A83        1.81679   0.00052   0.00000  -0.00008   0.00002   1.81681
   A84        2.03275   0.00025   0.00000   0.00492   0.00477   2.03752
   A85        2.60093  -0.00013   0.00000   0.00256   0.00245   2.60339
   A86        1.61561   0.00084   0.00000   0.00722   0.00712   1.62273
   A87        1.68658  -0.00086   0.00000  -0.00890  -0.00874   1.67784
   A88        1.88093  -0.00001   0.00000   0.00021   0.00029   1.88121
   A89        1.88053   0.00007   0.00000   0.00037   0.00042   1.88095
   A90        1.94796   0.00003   0.00000   0.00031   0.00026   1.94822
   A91        1.88184   0.00005   0.00000   0.00013   0.00019   1.88203
   A92        1.94324   0.00004   0.00000   0.00029   0.00023   1.94347
   A93        1.92670  -0.00018   0.00000  -0.00128  -0.00135   1.92536
   A94        1.90697  -0.00005   0.00000  -0.00008  -0.00006   1.90691
   A95        1.91810   0.00008   0.00000  -0.00171  -0.00170   1.91641
   A96        1.99373  -0.00042   0.00000  -0.00197  -0.00202   1.99170
   A97        1.85728   0.00000   0.00000   0.00154   0.00153   1.85882
   A98        1.88415   0.00028   0.00000   0.00264   0.00265   1.88680
   A99        1.89847   0.00014   0.00000  -0.00010  -0.00009   1.89838
   A100       1.92561   0.00047   0.00000   0.00223   0.00214   1.92775
   A101       1.92118  -0.00035   0.00000  -0.00142  -0.00150   1.91968
   A102       1.89822  -0.00021   0.00000  -0.00166  -0.00136   1.89686
   A103       1.89235  -0.00004   0.00000   0.00009   0.00013   1.89248
   A104       1.93833  -0.00021   0.00000  -0.00301  -0.00310   1.93523
   A105       1.88785   0.00033   0.00000   0.00380   0.00371   1.89156
   A106       2.09580   0.00012   0.00000   0.00347   0.00345   2.09925
   A107       2.07507  -0.00044   0.00000  -0.00367  -0.00370   2.07136
   A108       2.11056   0.00031   0.00000  -0.00065  -0.00069   2.10986
   A109       2.31516  -0.00037   0.00000  -0.00566  -0.00532   2.30984
   A110       2.08272   0.00040   0.00000   0.00245   0.00245   2.08516
   A111       2.11687  -0.00017   0.00000  -0.00107  -0.00107   2.11580
   A112       2.06540  -0.00023   0.00000  -0.00147  -0.00147   2.06392
   A113       2.95275   0.00048   0.00000   0.00194   0.00173   2.95448
   A114       3.14235   0.00012   0.00000  -0.00782  -0.00790   3.13445
    D1        1.12038  -0.00008   0.00000  -0.01539  -0.01542   1.10496
    D2       -3.05636  -0.00006   0.00000  -0.01557  -0.01556  -3.07192
    D3       -1.00206  -0.00010   0.00000  -0.01699  -0.01694  -1.01899
    D4       -0.98485  -0.00005   0.00000  -0.01484  -0.01498  -0.99982
    D5        1.12160  -0.00003   0.00000  -0.01501  -0.01511   1.10648
    D6       -3.10728  -0.00007   0.00000  -0.01644  -0.01649  -3.12377
    D7       -3.07183  -0.00002   0.00000  -0.01423  -0.01419  -3.08602
    D8       -0.96539   0.00001   0.00000  -0.01440  -0.01432  -0.97971
    D9        1.08892  -0.00003   0.00000  -0.01583  -0.01570   1.07321
   D10       -0.98812  -0.00017   0.00000  -0.02695  -0.02679  -1.01491
   D11        1.11774  -0.00009   0.00000  -0.02433  -0.02425   1.09349
   D12       -3.07070  -0.00006   0.00000  -0.02451  -0.02436  -3.09506
   D13       -3.11086  -0.00012   0.00000  -0.02600  -0.02593  -3.13679
   D14       -1.00499  -0.00003   0.00000  -0.02338  -0.02340  -1.02839
   D15        1.08976  -0.00001   0.00000  -0.02356  -0.02351   1.06625
   D16        1.14641  -0.00010   0.00000  -0.02487  -0.02483   1.12158
   D17       -3.03091  -0.00001   0.00000  -0.02226  -0.02230  -3.05321
   D18       -0.93616   0.00001   0.00000  -0.02243  -0.02241  -0.95857
   D19       -1.13830  -0.00006   0.00000  -0.00411  -0.00404  -1.14234
   D20        1.94021  -0.00009   0.00000  -0.00572  -0.00573   1.93449
   D21        3.02298  -0.00004   0.00000  -0.00589  -0.00578   3.01720
   D22       -0.18169  -0.00008   0.00000  -0.00751  -0.00747  -0.18916
   D23        0.95244  -0.00006   0.00000  -0.00573  -0.00570   0.94674
   D24       -2.25222  -0.00010   0.00000  -0.00734  -0.00739  -2.25962
   D25       -3.07022   0.00028   0.00000   0.00324   0.00308  -3.06713
   D26        0.13892   0.00031   0.00000   0.00493   0.00486   0.14378
   D27       -3.02620  -0.00013   0.00000  -0.00467  -0.00457  -3.03077
   D28        0.05381  -0.00019   0.00000  -0.00632  -0.00631   0.04750
   D29       -0.63177  -0.00037   0.00000  -0.01350  -0.01340  -0.64517
   D30       -0.51100  -0.00023   0.00000  -0.01032  -0.01027  -0.52127
   D31        1.68516  -0.00007   0.00000  -0.01214  -0.01210   1.67306
   D32       -1.02193   0.00003   0.00000   0.00520   0.00519  -1.01674
   D33        1.08188   0.00005   0.00000   0.00505   0.00503   1.08691
   D34        3.11149  -0.00003   0.00000   0.00452   0.00451   3.11600
   D35       -3.11191   0.00004   0.00000   0.00534   0.00534  -3.10657
   D36       -1.00811   0.00005   0.00000   0.00519   0.00518  -1.00293
   D37        1.02150  -0.00002   0.00000   0.00466   0.00466   1.02616
   D38        1.08926   0.00002   0.00000   0.00500   0.00502   1.09428
   D39       -3.09012   0.00004   0.00000   0.00485   0.00486  -3.08526
   D40       -1.06051  -0.00004   0.00000   0.00432   0.00434  -1.05617
   D41        2.05620  -0.00003   0.00000  -0.00159  -0.00161   2.05459
   D42       -1.02740  -0.00011   0.00000  -0.00449  -0.00448  -1.03188
   D43       -0.06332  -0.00004   0.00000  -0.00153  -0.00154  -0.06486
   D44        3.13627  -0.00012   0.00000  -0.00443  -0.00441   3.13186
   D45       -2.08508   0.00009   0.00000  -0.00058  -0.00060  -2.08568
   D46        1.11451   0.00001   0.00000  -0.00348  -0.00347   1.11104
   D47       -3.07521  -0.00015   0.00000  -0.00653  -0.00646  -3.08167
   D48        0.09916  -0.00015   0.00000  -0.00926  -0.00931   0.08985
   D49        0.01566  -0.00006   0.00000  -0.00396  -0.00392   0.01174
   D50       -3.09315  -0.00007   0.00000  -0.00670  -0.00677  -3.09992
   D51        3.08563   0.00017   0.00000   0.00763   0.00757   3.09320
   D52       -0.05097   0.00009   0.00000   0.00373   0.00371  -0.04725
   D53       -0.01162   0.00011   0.00000   0.00543   0.00539  -0.00623
   D54        3.13497   0.00003   0.00000   0.00153   0.00153   3.13650
   D55       -0.01422  -0.00001   0.00000   0.00109   0.00106  -0.01316
   D56        2.82141   0.00015   0.00000   0.00558   0.00550   2.82691
   D57        3.09734   0.00001   0.00000   0.00367   0.00375   3.10108
   D58       -0.35021   0.00017   0.00000   0.00816   0.00818  -0.34203
   D59       -0.25269   0.00005   0.00000   0.01984   0.01988  -0.23281
   D60        0.00310  -0.00011   0.00000  -0.00497  -0.00494  -0.00184
   D61       -3.12345   0.00000   0.00000  -0.00275  -0.00271  -3.12616
   D62        3.13968  -0.00004   0.00000  -0.00105  -0.00107   3.13861
   D63        0.01313   0.00007   0.00000   0.00116   0.00116   0.01429
   D64        0.00671   0.00007   0.00000   0.00239   0.00239   0.00909
   D65       -2.83702   0.00017   0.00000  -0.00091  -0.00084  -2.83785
   D66        3.13292  -0.00004   0.00000   0.00014   0.00012   3.13305
   D67        0.28920   0.00006   0.00000  -0.00316  -0.00310   0.28610
   D68       -3.02960  -0.00047   0.00000  -0.00883  -0.00868  -3.03829
   D69        0.49384  -0.00032   0.00000  -0.00969  -0.00950   0.48435
   D70       -1.33797   0.00029   0.00000  -0.00103  -0.00102  -1.33899
   D71       -0.24296  -0.00039   0.00000  -0.00410  -0.00402  -0.24698
   D72       -3.00271  -0.00024   0.00000  -0.00495  -0.00483  -3.00753
   D73        1.44867   0.00038   0.00000   0.00371   0.00365   1.45231
   D74       -1.05914   0.00025   0.00000   0.00567   0.00562  -1.05352
   D75        3.10953  -0.00012   0.00000  -0.00264  -0.00267   3.10687
   D76        1.07500  -0.00004   0.00000  -0.00119  -0.00126   1.07373
   D77        1.04876   0.00015   0.00000   0.00385   0.00390   1.05266
   D78       -1.06575  -0.00022   0.00000  -0.00445  -0.00438  -1.07013
   D79       -3.10029  -0.00014   0.00000  -0.00301  -0.00298  -3.10327
   D80        3.13289   0.00026   0.00000   0.00572   0.00572   3.13861
   D81        1.01838  -0.00011   0.00000  -0.00259  -0.00256   1.01582
   D82       -1.01616  -0.00004   0.00000  -0.00114  -0.00116  -1.01732
   D83       -1.13744  -0.00040   0.00000  -0.03893  -0.03891  -1.17635
   D84        1.89532  -0.00040   0.00000  -0.04142  -0.04143   1.85389
   D85        0.97637  -0.00018   0.00000  -0.03212  -0.03211   0.94426
   D86       -2.27405  -0.00018   0.00000  -0.03460  -0.03463  -2.30868
   D87        3.01606  -0.00020   0.00000  -0.03279  -0.03276   2.98329
   D88       -0.23437  -0.00020   0.00000  -0.03528  -0.03528  -0.26965
   D89        3.03399   0.00007   0.00000  -0.00448  -0.00454   3.02945
   D90       -0.12408  -0.00002   0.00000  -0.00230  -0.00230  -0.12638
   D91       -0.01359   0.00004   0.00000  -0.00245  -0.00250  -0.01609
   D92        3.11153  -0.00005   0.00000  -0.00028  -0.00026   3.11127
   D93       -3.04927   0.00014   0.00000   0.01009   0.01016  -3.03910
   D94        0.11001   0.00004   0.00000   0.00284   0.00288   0.11289
   D95        0.00788   0.00010   0.00000   0.00799   0.00803   0.01591
   D96       -3.11602   0.00000   0.00000   0.00074   0.00074  -3.11528
   D97        0.01457  -0.00016   0.00000  -0.00401  -0.00397   0.01060
   D98       -3.03901  -0.00008   0.00000   0.00289   0.00296  -3.03604
   D99       -3.11223  -0.00009   0.00000  -0.00598  -0.00599  -3.11822
   D100       0.11737  -0.00001   0.00000   0.00092   0.00094   0.11831
   D101       0.00095  -0.00020   0.00000  -0.01086  -0.01086  -0.00991
   D102      -3.14005  -0.00001   0.00000  -0.00374  -0.00377   3.13936
   D103       3.12484  -0.00011   0.00000  -0.00361  -0.00358   3.12126
   D104      -0.01617   0.00008   0.00000   0.00350   0.00351  -0.01265
   D105      -0.00939   0.00022   0.00000   0.00907   0.00905  -0.00034
   D106       3.03868   0.00015   0.00000   0.00180   0.00174   3.04042
   D107       3.13160   0.00003   0.00000   0.00180   0.00180   3.13340
   D108      -0.10352  -0.00005   0.00000  -0.00547  -0.00550  -0.10902
   D109       1.50387  -0.00007   0.00000  -0.01181  -0.01194   1.49193
   D110      -2.41620  -0.00010   0.00000  -0.01393  -0.01399  -2.43018
   D111      -0.54137  -0.00042   0.00000  -0.01779  -0.01775  -0.55912
   D112      -1.53029   0.00001   0.00000  -0.00350  -0.00360  -1.53389
   D113       0.83283  -0.00003   0.00000  -0.00563  -0.00565   0.82718
   D114       2.70766  -0.00035   0.00000  -0.00949  -0.00941   2.69825
   D115       0.49728   0.00000   0.00000   0.01208   0.01209   0.50938
   D116      -1.94282  -0.00022   0.00000   0.01467   0.01464  -1.92817
   D117      -1.43798  -0.00027   0.00000   0.00001   0.00018  -1.43780
   D118       2.50301  -0.00003   0.00000   0.00259   0.00271   2.50572
   D119       0.64701  -0.00016   0.00000   0.00209   0.00220   0.64920
   D120       0.69894  -0.00003   0.00000  -0.00298  -0.00280   0.69614
   D121      -1.64325   0.00021   0.00000  -0.00040  -0.00027  -1.64353
   D122       2.78393   0.00008   0.00000  -0.00090  -0.00078   2.78315
   D123       2.01178  -0.00088   0.00000  -0.05127  -0.05129   1.96049
   D124      -2.52164  -0.00094   0.00000  -0.04990  -0.04995  -2.57159
   D125       0.10280  -0.00106   0.00000  -0.04758  -0.04774   0.05506
   D126       3.10937   0.00000   0.00000   0.00520   0.00519   3.11456
   D127       1.07758  -0.00002   0.00000   0.00436   0.00434   1.08193
   D128      -1.06160   0.00003   0.00000   0.00720   0.00719  -1.05441
   D129      -1.07112   0.00003   0.00000   0.00588   0.00589  -1.06522
   D130      -3.10291   0.00001   0.00000   0.00504   0.00505  -3.09786
   D131       1.04110   0.00007   0.00000   0.00788   0.00790   1.04899
   D132       1.01841   0.00001   0.00000   0.00539   0.00539   1.02380
   D133      -1.01338  -0.00001   0.00000   0.00455   0.00454  -1.00883
   D134       3.13063   0.00004   0.00000   0.00740   0.00739   3.13802
   D135       1.14759  -0.00013   0.00000  -0.07822  -0.07824   1.06934
   D136      -0.94017  -0.00015   0.00000  -0.07883  -0.07881  -1.01898
   D137      -3.00559  -0.00022   0.00000  -0.08161  -0.08162  -3.08720
   D138      -3.01079  -0.00026   0.00000  -0.07769  -0.07772  -3.08851
   D139       1.18464  -0.00028   0.00000  -0.07831  -0.07829   1.10635
   D140      -0.88077  -0.00036   0.00000  -0.08109  -0.08110  -0.96187
   D141      -1.00226  -0.00004   0.00000  -0.07454  -0.07456  -1.07682
   D142      -3.09002  -0.00006   0.00000  -0.07515  -0.07513   3.11804
   D143       1.12776  -0.00014   0.00000  -0.07794  -0.07794   1.04982
   D144       1.55463  -0.00075   0.00000  -0.06002  -0.06000   1.49463
   D145      -1.52377  -0.00049   0.00000  -0.04487  -0.04490  -1.56867
   D146      -2.60629  -0.00044   0.00000  -0.06025  -0.06019  -2.66648
   D147       0.59850  -0.00018   0.00000  -0.04510  -0.04510   0.55340
   D148      -0.53169  -0.00041   0.00000  -0.05956  -0.05956  -0.59124
   D149       2.67310  -0.00015   0.00000  -0.04440  -0.04446   2.62864
   D150      -2.51177  -0.00079   0.00000  -0.01230  -0.01251  -2.52428
   D151       0.56532  -0.00107   0.00000  -0.02787  -0.02805   0.53727
   D152       2.93082  -0.00012   0.00000  -0.00696  -0.00691   2.92392
   D153      -0.00354  -0.00010   0.00000  -0.00624  -0.00619  -0.00973
   D154      -0.14702   0.00015   0.00000   0.00818   0.00813  -0.13889
   D155      -3.08138   0.00017   0.00000   0.00890   0.00885  -3.07254
         Item               Value     Threshold  Converged?
 Maximum Force            0.002389     0.000450     NO 
 RMS     Force            0.000293     0.000300     YES
 Maximum Displacement     0.569991     0.001800     NO 
 RMS     Displacement     0.087762     0.001200     NO 
 Predicted change in Energy=-3.883400D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.294066    0.237831    1.277953
      2          6           0       -5.234372    0.648309    0.123433
      3          6           0       -5.119728   -0.291284   -1.110074
      4          6           0       -3.694274   -0.303594   -1.615987
      5          8           0       -3.119658    0.701204   -2.111525
      6          8           0       -3.037775   -1.480480   -1.422489
      7          6           0       -1.486003    4.540784    2.032317
      8          6           0       -1.461184    4.356284    0.488693
      9          6           0       -0.490165    3.300719    0.035753
     10          6           0       -0.661196    2.098663   -0.634362
     11          7           0        0.885049    3.371915    0.315105
     12          6           0        1.497979    2.248789   -0.166114
     13          7           0        0.582561    1.451316   -0.742825
     14          6           0        5.859857    0.741560    2.078121
     15          6           0        5.951934   -0.524546    1.186436
     16          6           0        4.837535   -0.565977    0.177540
     17          6           0        3.469708   -0.725611    0.332624
     18          7           0        5.020210   -0.308371   -1.189792
     19          6           0        3.799576   -0.296405   -1.811783
     20          7           0        2.841141   -0.547566   -0.905320
     21          1           0       -3.241427    0.312432    0.980855
     22          1           0       -4.492806   -0.793042    1.589605
     23          1           0       -4.446284    0.890413    2.147801
     24          1           0       -6.275867    0.632694    0.470086
     25          1           0       -5.014998    1.676167   -0.193537
     26          1           0       -5.419361   -1.310705   -0.849601
     27          1           0       -5.772356    0.076218   -1.911075
     28          1           0       -1.743471    3.601877    2.536189
     29          1           0       -2.233161    5.293407    2.308163
     30          1           0       -0.517131    4.882777    2.420938
     31          1           0       -2.458402    4.071437    0.137108
     32          1           0       -1.226560    5.317971    0.009733
     33          1           0       -1.561873    1.676843   -1.057181
     34          1           0        1.345692    4.133847    0.796878
     35          1           0        2.550621    2.043158   -0.073062
     36          1           0        5.929627    1.656658    1.476907
     37          1           0        4.913244    0.762438    2.630789
     38          1           0        6.676948    0.754032    2.808804
     39          1           0        5.915131   -1.421126    1.816942
     40          1           0        6.922662   -0.543946    0.673653
     41          1           0        2.899160   -0.961375    1.215535
     42          1           0        5.913960   -0.164220   -1.644585
     43          1           0        3.651826   -0.119233   -2.865046
     44          8           0       -0.632584   -0.998276   -2.146781
     45          1           0       -2.037983   -1.395240   -1.690995
     46          1           0       -0.930338   -0.326835   -2.799683
     47         29           0        0.873773   -0.510294   -1.147474
     48          6           0       -2.619192   -2.150222    3.721216
     49          1           0       -3.027557   -3.151742    3.910683
     50          1           0       -1.853898   -1.950464    4.482843
     51          1           0       -3.429938   -1.426239    3.862088
     52          6           0       -2.038488   -2.033321    2.297701
     53          1           0       -1.667729   -1.013271    2.140974
     54          1           0       -2.832931   -2.193340    1.557830
     55          6           0       -0.870532   -3.024385    2.002393
     56          1           0       -1.215407   -4.062242    2.095464
     57          1           0       -0.055450   -2.865287    2.715464
     58          6           0       -0.343532   -2.752432    0.604308
     59          8           0        0.547704   -1.845816    0.412442
     60          7           0       -0.894406   -3.414664   -0.436448
     61          1           0       -0.691879   -3.111299   -1.386747
     62          1           0       -1.637983   -4.086674   -0.296303
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1849962      0.1008412      0.0869856
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3158.2283611677 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19976 LenP2D=   75237.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000070    0.000201    0.002145 Ang=  -0.25 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97418674     A.U. after   20 cycles
            NFock= 20  Conv=0.29D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19976 LenP2D=   75237.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000082601   -0.000239557    0.000321117
      3        6           0.000038907    0.000174477   -0.000209559
      4        6          -0.000538464    0.000022071    0.000136741
      5        8          -0.000181972   -0.000568128    0.000240189
      6        8          -0.000600999    0.000210861   -0.000216551
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000032237   -0.000079593    0.000089001
      9        6           0.000049365   -0.000251899    0.000441615
     10        6           0.000017400    0.000165452   -0.000389157
     11        7           0.000102977    0.000184996   -0.000392084
     12        6          -0.000016191    0.000158954    0.000254697
     13        7           0.000553664   -0.000856521   -0.000005810
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000018793   -0.000193351   -0.000145819
     16        6           0.000288891   -0.000516044   -0.000157206
     17        6          -0.000145354    0.000029857   -0.000095914
     18        7          -0.000156101    0.001099014    0.000383273
     19        6           0.000040236   -0.000882919   -0.000273967
     20        7          -0.000349640    0.000833572    0.000199828
     21        1          -0.000261591   -0.000120648    0.000043808
     22        1          -0.000323820    0.000020699    0.000192894
     23        1          -0.000087137   -0.000008869   -0.000053772
     24        1          -0.000033896   -0.000001306   -0.000055988
     25        1          -0.000026458    0.000037929   -0.000088118
     26        1          -0.000004271    0.000000739    0.000074405
     27        1          -0.000005053    0.000070033    0.000036557
     28        1          -0.000006482   -0.000020585    0.000013177
     29        1          -0.000006202   -0.000004298   -0.000003853
     30        1           0.000010077   -0.000001873    0.000007527
     31        1           0.000007965   -0.000013439   -0.000052218
     32        1           0.000056181   -0.000017761   -0.000000615
     33        1          -0.000053202    0.000273524    0.000001419
     34        1           0.000030927    0.000021346   -0.000019931
     35        1          -0.000049287    0.000028941    0.000059597
     36        1           0.000025497    0.000028675   -0.000063709
     37        1          -0.000051418   -0.000039216    0.000003168
     38        1          -0.000022032   -0.000011019   -0.000081763
     39        1          -0.000260322    0.000278164   -0.000008310
     40        1           0.000185886   -0.000295272    0.000017856
     41        1           0.000026788   -0.000194718    0.000024147
     42        1           0.000028703    0.000041966    0.000029356
     43        1           0.000010952   -0.000160498   -0.000004507
     44        8          -0.001408481    0.000123184   -0.000049050
     45        1           0.000136864    0.001334380    0.000037710
     46        1           0.000527537   -0.000237576   -0.000812255
     47       29           0.000563392    0.000726569    0.000770796
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000028620   -0.000023004   -0.000037973
     50        1          -0.000080380   -0.000006844    0.000061061
     51        1          -0.000087036    0.000123030   -0.000015319
     52        6          -0.000000761   -0.000923703   -0.000544618
     53        1           0.000404641    0.000597006    0.000078386
     54        1           0.001051655   -0.000574415    0.000597248
     55        6           0.000469267    0.000151947    0.000127919
     56        1          -0.000242610    0.000173465    0.000069407
     57        1           0.000100383   -0.000263290    0.000181624
     58        6          -0.001833952    0.000028212   -0.001301959
     59        8           0.000652310   -0.000185989    0.000285425
     60        7           0.000937935   -0.001136965    0.001375998
     61        1           0.000760128   -0.000262063   -0.000273705
     62        1          -0.000000203    0.000111614    0.000039593
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001833952 RMS     0.000388539

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003788745 RMS     0.000582742
 Search for a local minimum.
 Step number   2 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2
 DE= -9.33D-05 DEPred=-3.88D-04 R= 2.40D-01
 Trust test= 2.40D-01 RLast= 3.18D-01 DXMaxT set to 3.00D-01
 ITU=  0  0
     Eigenvalues ---    0.00200   0.00230   0.00230   0.00230   0.00244
     Eigenvalues ---    0.00329   0.00413   0.00494   0.00713   0.00787
     Eigenvalues ---    0.00839   0.01000   0.01390   0.01414   0.01512
     Eigenvalues ---    0.01738   0.01758   0.01850   0.01853   0.01931
     Eigenvalues ---    0.01958   0.02009   0.02060   0.02115   0.02175
     Eigenvalues ---    0.02208   0.02276   0.02288   0.02349   0.02470
     Eigenvalues ---    0.02519   0.02842   0.03174   0.03410   0.03625
     Eigenvalues ---    0.04039   0.04081   0.04194   0.04356   0.04590
     Eigenvalues ---    0.04693   0.04774   0.04889   0.05187   0.05304
     Eigenvalues ---    0.05333   0.05344   0.05388   0.05405   0.05412
     Eigenvalues ---    0.05419   0.05482   0.05513   0.05518   0.05530
     Eigenvalues ---    0.05857   0.06217   0.07107   0.08273   0.08386
     Eigenvalues ---    0.08650   0.08794   0.08968   0.09205   0.09484
     Eigenvalues ---    0.10757   0.11143   0.11544   0.12053   0.12142
     Eigenvalues ---    0.12321   0.12430   0.12671   0.12748   0.12918
     Eigenvalues ---    0.13341   0.14695   0.14915   0.15857   0.15962
     Eigenvalues ---    0.15996   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16026   0.17984   0.19048
     Eigenvalues ---    0.19651   0.21020   0.21430   0.21772   0.21987
     Eigenvalues ---    0.22273   0.22689   0.22766   0.22961   0.23244
     Eigenvalues ---    0.23533   0.24099   0.24708   0.24754   0.24930
     Eigenvalues ---    0.26550   0.27049   0.27259   0.27509   0.27973
     Eigenvalues ---    0.28026   0.28262   0.30216   0.30786   0.31554
     Eigenvalues ---    0.31990   0.33714   0.33839   0.33868   0.33887
     Eigenvalues ---    0.33890   0.33905   0.33932   0.33933   0.33950
     Eigenvalues ---    0.33993   0.34000   0.34027   0.34048   0.34081
     Eigenvalues ---    0.34094   0.34113   0.34118   0.34127   0.34149
     Eigenvalues ---    0.34224   0.34229   0.34267   0.34325   0.34352
     Eigenvalues ---    0.35953   0.36204   0.36342   0.36438   0.38865
     Eigenvalues ---    0.39784   0.39938   0.42512   0.42721   0.44708
     Eigenvalues ---    0.44920   0.45448   0.45578   0.45651   0.45744
     Eigenvalues ---    0.48266   0.49661   0.49771   0.50624   0.54110
     Eigenvalues ---    0.54481   0.55012   0.70460   0.759591000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-2.68981843D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.55129    0.44871
 Iteration  1 RMS(Cart)=  0.05052167 RMS(Int)=  0.00077326
 Iteration  2 RMS(Cart)=  0.00162506 RMS(Int)=  0.00003190
 Iteration  3 RMS(Cart)=  0.00000218 RMS(Int)=  0.00003187
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003187
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12371  -0.00086   0.00000   0.00000   0.00000  -8.12371
    Y1        0.52668  -0.00029   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00062   0.00000   0.00000   0.00000   2.36301
    X7       -2.77126   0.00021   0.00000   0.00000   0.00000  -2.77126
    Y7        8.60969  -0.00039   0.00000   0.00000   0.00000   8.60969
    Z7        3.88836  -0.00023   0.00000   0.00000   0.00000   3.88836
   X14       11.06382   0.00011   0.00000   0.00000   0.00000  11.06382
   Y14        1.34068  -0.00007   0.00000   0.00000   0.00000   1.34068
   Z14        3.96088   0.00015   0.00000   0.00000   0.00000   3.96088
   X48       -5.00629   0.00069   0.00000   0.00000   0.00000  -5.00629
   Y48       -4.05067  -0.00029   0.00000   0.00000   0.00000  -4.05067
   Z48        6.94882   0.00030   0.00000   0.00000   0.00000   6.94882
    R1        2.91874  -0.00026   0.00012  -0.00096  -0.00091   2.91783
    R2        2.07171  -0.00027   0.00048  -0.00176  -0.00128   2.07043
    R3        2.06951   0.00009  -0.00004   0.00025   0.00024   2.06975
    R4        2.07497  -0.00004  -0.00003  -0.00002  -0.00005   2.07492
    R5        2.93822  -0.00022  -0.00052   0.00016  -0.00036   2.93786
    R6        2.07451   0.00001  -0.00003   0.00010   0.00007   2.07458
    R7        2.07448   0.00005  -0.00002   0.00015   0.00013   2.07461
    R8        2.85844  -0.00019   0.00007  -0.00121  -0.00113   2.85730
    R9        2.06737   0.00002   0.00006  -0.00013  -0.00008   2.06729
   R10        2.07232   0.00000   0.00007  -0.00021  -0.00014   2.07218
   R11        2.37937  -0.00057   0.00006  -0.00073  -0.00071   2.37866
   R12        2.57273  -0.00003   0.00028  -0.00142  -0.00110   2.57163
   R13        4.75203   0.00005   0.00206  -0.00205  -0.00003   4.75200
   R14        1.96290   0.00103  -0.00112   0.00414   0.00308   1.96598
   R15        2.93816   0.00029  -0.00010   0.00143   0.00132   2.93949
   R16        2.07158   0.00003   0.00006  -0.00011  -0.00005   2.07153
   R17        2.07076   0.00000   0.00002  -0.00005  -0.00003   2.07073
   R18        2.07586   0.00001   0.00007  -0.00018  -0.00011   2.07575
   R19        2.84230   0.00038  -0.00015   0.00172   0.00158   2.84387
   R20        2.06940   0.00001   0.00003  -0.00007  -0.00004   2.06936
   R21        2.07809   0.00000   0.00003  -0.00010  -0.00006   2.07803
   R22        2.62069   0.00028  -0.00014   0.00089   0.00075   2.62144
   R23        2.65526  -0.00011  -0.00018   0.00045   0.00026   2.65552
   R24        2.65757   0.00050   0.00047  -0.00053  -0.00003   2.65754
   R25        2.04224  -0.00006  -0.00029   0.00074   0.00045   2.04269
   R26        2.58324  -0.00005  -0.00031   0.00103   0.00071   2.58395
   R27        1.91305   0.00002   0.00002  -0.00004  -0.00002   1.91304
   R28        2.53994   0.00034   0.00033  -0.00057  -0.00023   2.53971
   R29        2.03442  -0.00005  -0.00016   0.00040   0.00024   2.03466
   R30        3.82475   0.00003   0.00872  -0.02399  -0.01524   3.80951
   R31        2.93158  -0.00012  -0.00082   0.00155   0.00074   2.93231
   R32        2.07331   0.00006   0.00004  -0.00001   0.00002   2.07333
   R33        2.07178   0.00005   0.00007  -0.00011  -0.00003   2.07175
   R34        2.07155  -0.00007  -0.00016   0.00031   0.00014   2.07169
   R35        2.84181  -0.00047  -0.00050  -0.00026  -0.00075   2.84105
   R36        2.07246  -0.00022   0.00017  -0.00086  -0.00069   2.07177
   R37        2.07495   0.00016   0.00025  -0.00046  -0.00021   2.07474
   R38        2.61881  -0.00001   0.00014  -0.00157  -0.00142   2.61740
   R39        2.65191  -0.00025   0.00027  -0.00070  -0.00044   2.65147
   R40        2.64515  -0.00029   0.00066  -0.00317  -0.00250   2.64265
   R41        2.03586   0.00005  -0.00018   0.00059   0.00041   2.03627
   R42        2.58897  -0.00004   0.00016   0.00000   0.00015   2.58912
   R43        1.91451   0.00002   0.00003  -0.00008  -0.00004   1.91447
   R44        2.53769   0.00005  -0.00027   0.00084   0.00057   2.53826
   R45        2.03756  -0.00003   0.00003  -0.00013  -0.00010   2.03747
   R46        3.74651  -0.00054   0.00133  -0.00848  -0.00713   3.73937
   R47        2.89102   0.00053   0.00037   0.00032   0.00074   2.89175
   R48        1.85710   0.00026   0.00046  -0.00075  -0.00028   1.85682
   R49        3.53831   0.00186   0.00174   0.00026   0.00202   3.54033
   R50        3.92921   0.00124  -0.00191   0.01018   0.00833   3.93754
   R51        2.07500   0.00000   0.00009  -0.00022  -0.00018   2.07483
   R52        2.07496  -0.00001   0.00008  -0.00024  -0.00018   2.07478
   R53        2.07122   0.00014   0.00001   0.00021   0.00025   2.07146
   R54        2.91366   0.00001  -0.00035   0.00069   0.00041   2.91407
   R55        2.07227   0.00068  -0.00086   0.00359   0.00273   2.07500
   R56        2.07367  -0.00109  -0.00005  -0.00163  -0.00167   2.07200
   R57        2.94793  -0.00083   0.00035  -0.00315  -0.00283   2.94510
   R58        2.07418  -0.00008  -0.00001  -0.00009  -0.00011   2.07408
   R59        2.06849   0.00016  -0.00004   0.00037   0.00033   2.06882
   R60        2.86985  -0.00006   0.00019  -0.00100  -0.00077   2.86908
   R61        2.42965   0.00064  -0.00062   0.00171   0.00114   2.43079
   R62        2.55301  -0.00096  -0.00018  -0.00044  -0.00062   2.55239
   R63        1.92355   0.00033  -0.00017   0.00090   0.00073   1.92428
   R64        1.91240  -0.00007  -0.00006   0.00008   0.00002   1.91243
    A1        1.94324   0.00012  -0.00089   0.00336   0.00250   1.94574
    A2        1.93094  -0.00015   0.00007  -0.00088  -0.00081   1.93013
    A3        1.92816  -0.00014   0.00034  -0.00170  -0.00133   1.92683
    A4        1.89170   0.00011   0.00059  -0.00086  -0.00030   1.89140
    A5        1.88320   0.00008  -0.00016   0.00106   0.00090   1.88410
    A6        1.88478  -0.00001   0.00007  -0.00105  -0.00100   1.88378
    A7        1.96874  -0.00012  -0.00103   0.00008  -0.00092   1.96782
    A8        1.91533   0.00013   0.00073   0.00084   0.00157   1.91691
    A9        1.92091   0.00004  -0.00023  -0.00041  -0.00066   1.92025
   A10        1.88796   0.00011   0.00019   0.00176   0.00194   1.88990
   A11        1.89866  -0.00012   0.00015  -0.00204  -0.00189   1.89676
   A12        1.86930  -0.00003   0.00026  -0.00024   0.00003   1.86932
   A13        1.91744  -0.00081  -0.00012  -0.00522  -0.00533   1.91211
   A14        1.93267   0.00034  -0.00018   0.00108   0.00093   1.93359
   A15        1.91036   0.00000   0.00026   0.00046   0.00068   1.91104
   A16        1.90726   0.00022  -0.00075   0.00223   0.00146   1.90872
   A17        1.89574   0.00033   0.00082   0.00012   0.00095   1.89669
   A18        1.89989  -0.00007   0.00000   0.00138   0.00137   1.90126
   A19        2.15941  -0.00043   0.00086  -0.00272  -0.00196   2.15745
   A20        1.99756   0.00084  -0.00069   0.00338   0.00272   2.00028
   A21        2.12436  -0.00041  -0.00012  -0.00158  -0.00175   2.12261
   A22        1.75054   0.00052  -0.00061   0.00230   0.00166   1.75220
   A23        1.93527   0.00026   0.00240  -0.00884  -0.00639   1.92889
   A24        1.93740   0.00000   0.00002  -0.00004  -0.00003   1.93738
   A25        1.92016  -0.00001  -0.00016   0.00047   0.00031   1.92047
   A26        1.95422   0.00001  -0.00008   0.00028   0.00020   1.95442
   A27        1.88853   0.00000   0.00013  -0.00041  -0.00028   1.88824
   A28        1.88724   0.00000   0.00010  -0.00032  -0.00022   1.88702
   A29        1.87391   0.00000   0.00002  -0.00002   0.00000   1.87391
   A30        1.97421   0.00083  -0.00063   0.00567   0.00504   1.97925
   A31        1.91249  -0.00015   0.00019  -0.00099  -0.00080   1.91169
   A32        1.90927  -0.00026  -0.00009  -0.00074  -0.00084   1.90843
   A33        1.88458  -0.00027   0.00028  -0.00164  -0.00136   1.88323
   A34        1.92286  -0.00029   0.00016  -0.00170  -0.00154   1.92132
   A35        1.85660   0.00011   0.00015  -0.00102  -0.00087   1.85573
   A36        2.31068  -0.00008   0.00018  -0.00066  -0.00051   2.31017
   A37        2.13699   0.00008  -0.00034   0.00186   0.00149   2.13849
   A38        1.83453   0.00000   0.00011  -0.00068  -0.00057   1.83397
   A39        1.90412   0.00010   0.00005   0.00047   0.00053   1.90465
   A40        2.25255  -0.00046  -0.00091   0.00093  -0.00003   2.25251
   A41        2.12614   0.00035   0.00082  -0.00137  -0.00051   2.12563
   A42        1.90416   0.00003  -0.00002   0.00006   0.00005   1.90421
   A43        2.18719   0.00000   0.00000   0.00004   0.00004   2.18723
   A44        2.19183  -0.00003   0.00001  -0.00009  -0.00009   2.19175
   A45        1.91043   0.00029   0.00027  -0.00006   0.00022   1.91066
   A46        2.17113  -0.00019  -0.00034   0.00044   0.00010   2.17123
   A47        2.20148  -0.00010   0.00008  -0.00042  -0.00035   2.20113
   A48        1.87144  -0.00042  -0.00045   0.00019  -0.00027   1.87117
   A49        2.20037   0.00098   0.00111  -0.00129  -0.00008   2.20028
   A50        2.16860  -0.00052  -0.00117   0.00273   0.00147   2.17007
   A51        1.94118  -0.00004   0.00073  -0.00232  -0.00159   1.93960
   A52        1.93536  -0.00004   0.00001  -0.00015  -0.00015   1.93521
   A53        1.92642  -0.00003  -0.00017   0.00039   0.00023   1.92664
   A54        1.89153   0.00005   0.00021  -0.00045  -0.00024   1.89129
   A55        1.88427   0.00002  -0.00025   0.00075   0.00051   1.88478
   A56        1.88321   0.00005  -0.00057   0.00191   0.00133   1.88454
   A57        1.94349  -0.00057   0.00058  -0.00579  -0.00519   1.93830
   A58        1.91216   0.00019  -0.00137   0.00253   0.00117   1.91333
   A59        1.91275   0.00015   0.00101   0.00046   0.00145   1.91419
   A60        1.91592   0.00006  -0.00252   0.00613   0.00361   1.91953
   A61        1.91914   0.00027   0.00159  -0.00181  -0.00022   1.91892
   A62        1.85846  -0.00008   0.00070  -0.00127  -0.00058   1.85788
   A63        2.29098  -0.00023   0.00106  -0.00671  -0.00563   2.28535
   A64        2.15575   0.00007  -0.00092   0.00541   0.00445   2.16019
   A65        1.83244   0.00014  -0.00006   0.00053   0.00047   1.83291
   A66        1.90668  -0.00009   0.00016  -0.00045  -0.00030   1.90638
   A67        2.26483   0.00000  -0.00046   0.00115   0.00069   2.26552
   A68        2.11159   0.00009   0.00029  -0.00072  -0.00043   2.11116
   A69        1.90496  -0.00008  -0.00018   0.00033   0.00015   1.90511
   A70        2.18749   0.00001   0.00047  -0.00145  -0.00098   2.18651
   A71        2.19068   0.00007  -0.00034   0.00112   0.00078   2.19146
   A72        1.90477  -0.00002   0.00050  -0.00222  -0.00171   1.90306
   A73        2.17367   0.00002  -0.00022   0.00106   0.00084   2.17451
   A74        2.20472   0.00001  -0.00026   0.00114   0.00088   2.20560
   A75        1.87578   0.00005  -0.00040   0.00186   0.00146   1.87724
   A76        2.16040   0.00014   0.00018  -0.00442  -0.00418   2.15621
   A77        2.24244  -0.00018   0.00050   0.00231   0.00277   2.24521
   A78        1.66783  -0.00057   0.00045  -0.00131  -0.00086   1.66697
   A79        2.27533   0.00040   0.00064   0.00196   0.00263   2.27796
   A80        2.00454   0.00030  -0.00010   0.00083   0.00072   2.00526
   A81        1.94045   0.00043   0.00286  -0.00497  -0.00205   1.93840
   A82        1.70780   0.00029   0.00120  -0.00434  -0.00314   1.70466
   A83        1.81681  -0.00069  -0.00001   0.00076   0.00077   1.81758
   A84        2.03752   0.00069  -0.00214   0.00577   0.00370   2.04122
   A85        2.60339   0.00038  -0.00110   0.00361   0.00247   2.60586
   A86        1.62273  -0.00162  -0.00319  -0.00338  -0.00661   1.61612
   A87        1.67784   0.00130   0.00392   0.00063   0.00457   1.68241
   A88        1.88121  -0.00003  -0.00013   0.00030   0.00022   1.88143
   A89        1.88095   0.00006  -0.00019   0.00063   0.00045   1.88140
   A90        1.94822  -0.00009  -0.00012   0.00005  -0.00007   1.94815
   A91        1.88203  -0.00004  -0.00008   0.00012   0.00004   1.88207
   A92        1.94347   0.00017  -0.00011   0.00097   0.00086   1.94433
   A93        1.92536  -0.00008   0.00060  -0.00203  -0.00147   1.92389
   A94        1.90691  -0.00052   0.00003  -0.00148  -0.00142   1.90549
   A95        1.91641  -0.00054   0.00076  -0.00186  -0.00107   1.91534
   A96        1.99170   0.00218   0.00091   0.00192   0.00273   1.99443
   A97        1.85882   0.00054  -0.00069   0.00354   0.00284   1.86166
   A98        1.88680  -0.00057  -0.00119   0.00249   0.00133   1.88812
   A99        1.89838  -0.00119   0.00004  -0.00439  -0.00432   1.89406
   A100       1.92775   0.00029  -0.00096   0.00483   0.00381   1.93156
   A101       1.91968   0.00091   0.00067  -0.00207  -0.00143   1.91825
   A102       1.89686  -0.00244   0.00061  -0.00823  -0.00743   1.88944
   A103       1.89248  -0.00037  -0.00006   0.00084   0.00080   1.89329
   A104       1.93523   0.00072   0.00139  -0.00063   0.00070   1.93593
   A105       1.89156   0.00095  -0.00166   0.00529   0.00357   1.89513
   A106       2.09925   0.00001  -0.00155  -0.00218  -0.00362   2.09563
   A107       2.07136  -0.00032   0.00166  -0.00152   0.00010   2.07147
   A108       2.10986   0.00036   0.00031   0.00379   0.00406   2.11392
   A109       2.30984   0.00316   0.00239   0.00828   0.01079   2.32063
   A110       2.08516  -0.00013  -0.00110   0.00334   0.00222   2.08739
   A111       2.11580   0.00006   0.00048  -0.00060  -0.00014   2.11566
   A112       2.06392   0.00017   0.00066  -0.00072  -0.00008   2.06384
   A113       2.95448  -0.00006  -0.00078   0.01055   0.00975   2.96423
   A114       3.13445   0.00021   0.00355   0.01274   0.01630   3.15074
    D1        1.10496  -0.00020   0.00692  -0.04567  -0.03878   1.06618
    D2       -3.07192  -0.00005   0.00698  -0.04279  -0.03582  -3.10774
    D3       -1.01899   0.00002   0.00760  -0.04282  -0.03524  -1.05423
    D4       -0.99982  -0.00032   0.00672  -0.04623  -0.03952  -1.03934
    D5        1.10648  -0.00017   0.00678  -0.04335  -0.03656   1.06993
    D6       -3.12377  -0.00010   0.00740  -0.04338  -0.03598   3.12343
    D7       -3.08602  -0.00011   0.00637  -0.04327  -0.03689  -3.12291
    D8       -0.97971   0.00004   0.00643  -0.04038  -0.03394  -1.01365
    D9        1.07321   0.00010   0.00705  -0.04042  -0.03336   1.03986
   D10       -1.01491   0.00013   0.01202  -0.00560   0.00643  -1.00848
   D11        1.09349   0.00008   0.01088  -0.00555   0.00536   1.09885
   D12       -3.09506   0.00021   0.01093  -0.00287   0.00808  -3.08697
   D13       -3.13679  -0.00003   0.01164  -0.00794   0.00369  -3.13310
   D14       -1.02839  -0.00007   0.01050  -0.00788   0.00262  -1.02576
   D15        1.06625   0.00005   0.01055  -0.00521   0.00534   1.07160
   D16        1.12158   0.00000   0.01114  -0.00752   0.00363   1.12520
   D17       -3.05321  -0.00004   0.01001  -0.00746   0.00256  -3.05065
   D18       -0.95857   0.00009   0.01006  -0.00478   0.00528  -0.95329
   D19       -1.14234   0.00030   0.00181   0.00431   0.00617  -1.13617
   D20        1.93449   0.00022   0.00257  -0.01179  -0.00916   1.92533
   D21        3.01720   0.00026   0.00259   0.00485   0.00746   3.02466
   D22       -0.18916   0.00018   0.00335  -0.01124  -0.00786  -0.19703
   D23        0.94674   0.00003   0.00256   0.00184   0.00441   0.95115
   D24       -2.25962  -0.00006   0.00332  -0.01426  -0.01091  -2.27053
   D25       -3.06713  -0.00005  -0.00138  -0.00301  -0.00434  -3.07147
   D26        0.14378  -0.00001  -0.00218   0.01405   0.01186   0.15564
   D27       -3.03077   0.00019   0.00205   0.01155   0.01359  -3.01718
   D28        0.04750   0.00011   0.00283  -0.00424  -0.00141   0.04609
   D29       -0.64517  -0.00005   0.00601  -0.01625  -0.01023  -0.65540
   D30       -0.52127   0.00023   0.00461  -0.00286   0.00179  -0.51948
   D31        1.67306   0.00029   0.00543   0.00259   0.00810   1.68116
   D32       -1.01674  -0.00003  -0.00233   0.00716   0.00483  -1.01190
   D33        1.08691   0.00006  -0.00226   0.00815   0.00589   1.09280
   D34        3.11600  -0.00004  -0.00203   0.00594   0.00391   3.11991
   D35       -3.10657  -0.00002  -0.00240   0.00740   0.00500  -3.10157
   D36       -1.00293   0.00007  -0.00232   0.00838   0.00606  -0.99687
   D37        1.02616  -0.00003  -0.00209   0.00617   0.00408   1.03025
   D38        1.09428  -0.00003  -0.00225   0.00693   0.00467   1.09895
   D39       -3.08526   0.00006  -0.00218   0.00791   0.00573  -3.07953
   D40       -1.05617  -0.00004  -0.00195   0.00570   0.00375  -1.05242
   D41        2.05459   0.00016   0.00072   0.00356   0.00429   2.05888
   D42       -1.03188  -0.00006   0.00201  -0.01105  -0.00904  -1.04092
   D43       -0.06486   0.00002   0.00069   0.00232   0.00302  -0.06184
   D44        3.13186  -0.00020   0.00198  -0.01229  -0.01032   3.12154
   D45       -2.08568   0.00020   0.00027   0.00537   0.00564  -2.08003
   D46        1.11104  -0.00002   0.00156  -0.00924  -0.00769   1.10334
   D47       -3.08167  -0.00008   0.00290  -0.01313  -0.01024  -3.09191
   D48        0.08985   0.00002   0.00418  -0.01414  -0.00993   0.07992
   D49        0.01174   0.00012   0.00176  -0.00030   0.00146   0.01320
   D50       -3.09992   0.00022   0.00304  -0.00130   0.00177  -3.09815
   D51        3.09320   0.00006  -0.00340   0.01362   0.01024   3.10344
   D52       -0.04725   0.00007  -0.00167   0.00976   0.00810  -0.03915
   D53       -0.00623  -0.00011  -0.00242   0.00246   0.00005  -0.00618
   D54        3.13650  -0.00010  -0.00069  -0.00139  -0.00209   3.13441
   D55       -0.01316  -0.00008  -0.00048  -0.00199  -0.00247  -0.01563
   D56        2.82691  -0.00011  -0.00247   0.00413   0.00165   2.82856
   D57        3.10108  -0.00019  -0.00168  -0.00103  -0.00274   3.09834
   D58       -0.34203  -0.00022  -0.00367   0.00509   0.00137  -0.34065
   D59       -0.23281  -0.00007  -0.00892   0.01751   0.00857  -0.22424
   D60       -0.00184   0.00006   0.00222  -0.00382  -0.00161  -0.00345
   D61       -3.12616  -0.00002   0.00122  -0.00140  -0.00019  -3.12636
   D62        3.13861   0.00005   0.00048   0.00005   0.00053   3.13915
   D63        0.01429  -0.00003  -0.00052   0.00247   0.00195   0.01624
   D64        0.00909   0.00001  -0.00107   0.00354   0.00248   0.01157
   D65       -2.83785  -0.00028   0.00038  -0.00158  -0.00122  -2.83907
   D66        3.13305   0.00009  -0.00005   0.00108   0.00104   3.13408
   D67        0.28610  -0.00021   0.00139  -0.00403  -0.00266   0.28344
   D68       -3.03829   0.00038   0.00390  -0.01177  -0.00790  -3.04618
   D69        0.48435   0.00024   0.00426  -0.01327  -0.00901   0.47534
   D70       -1.33899  -0.00117   0.00046  -0.01672  -0.01634  -1.35533
   D71       -0.24698   0.00043   0.00180  -0.00524  -0.00346  -0.25043
   D72       -3.00753   0.00028   0.00217  -0.00675  -0.00457  -3.01210
   D73        1.45231  -0.00112  -0.00164  -0.01019  -0.01190   1.44042
   D74       -1.05352  -0.00008  -0.00252   0.00537   0.00287  -1.05066
   D75        3.10687   0.00009   0.00120  -0.00026   0.00095   3.10781
   D76        1.07373  -0.00002   0.00057  -0.00043   0.00014   1.07387
   D77        1.05266  -0.00008  -0.00175   0.00314   0.00140   1.05406
   D78       -1.07013   0.00009   0.00197  -0.00249  -0.00053  -1.07066
   D79       -3.10327  -0.00001   0.00134  -0.00267  -0.00133  -3.10460
   D80        3.13861  -0.00006  -0.00257   0.00568   0.00311  -3.14146
   D81        1.01582   0.00011   0.00115   0.00005   0.00119   1.01701
   D82       -1.01732   0.00000   0.00052  -0.00013   0.00038  -1.01693
   D83       -1.17635  -0.00015   0.01746  -0.04361  -0.02616  -1.20251
   D84        1.85389  -0.00028   0.01859  -0.05410  -0.03553   1.81837
   D85        0.94426  -0.00024   0.01441  -0.04009  -0.02568   0.91858
   D86       -2.30868  -0.00037   0.01554  -0.05058  -0.03505  -2.34373
   D87        2.98329  -0.00014   0.01470  -0.03908  -0.02439   2.95891
   D88       -0.26965  -0.00027   0.01583  -0.04958  -0.03375  -0.30340
   D89        3.02945   0.00004   0.00204  -0.00564  -0.00358   3.02587
   D90       -0.12638  -0.00010   0.00103  -0.00738  -0.00634  -0.13272
   D91       -0.01609   0.00015   0.00112   0.00307   0.00419  -0.01189
   D92        3.11127   0.00001   0.00012   0.00133   0.00144   3.11271
   D93       -3.03910  -0.00019  -0.00456   0.00635   0.00182  -3.03729
   D94        0.11289   0.00007  -0.00129   0.00712   0.00584   0.11873
   D95        0.01591  -0.00031  -0.00360  -0.00232  -0.00593   0.00998
   D96       -3.11528  -0.00005  -0.00033  -0.00155  -0.00190  -3.11718
   D97        0.01060   0.00007   0.00178  -0.00275  -0.00096   0.00964
   D98       -3.03604  -0.00010  -0.00133  -0.00037  -0.00170  -3.03774
   D99       -3.11822   0.00020   0.00269  -0.00120   0.00150  -3.11672
   D100       0.11831   0.00002  -0.00042   0.00118   0.00076   0.11907
   D101      -0.00991   0.00037   0.00487   0.00070   0.00557  -0.00434
   D102       3.13936   0.00024   0.00169   0.00323   0.00492  -3.13890
   D103       3.12126   0.00011   0.00161  -0.00008   0.00152   3.12278
   D104      -0.01265  -0.00003  -0.00158   0.00245   0.00087  -0.01178
   D105      -0.00034  -0.00027  -0.00406   0.00123  -0.00283  -0.00317
   D106       3.04042  -0.00006  -0.00078  -0.00177  -0.00255   3.03787
   D107       3.13340  -0.00013  -0.00081  -0.00136  -0.00217   3.13123
   D108      -0.10902   0.00008   0.00247  -0.00436  -0.00189  -0.11091
   D109       1.49193   0.00034   0.00536  -0.00581  -0.00042   1.49151
   D110      -2.43018  -0.00010   0.00628  -0.00788  -0.00159  -2.43178
   D111      -0.55912  -0.00010   0.00797  -0.01050  -0.00260  -0.56172
   D112      -1.53389   0.00011   0.00162  -0.00277  -0.00112  -1.53501
   D113       0.82718  -0.00033   0.00253  -0.00484  -0.00229   0.82489
   D114       2.69825  -0.00033   0.00422  -0.00746  -0.00330   2.69495
   D115       0.50938  -0.00031  -0.00543   0.00020  -0.00524   0.50414
   D116      -1.92817  -0.00056  -0.00657  -0.00184  -0.00845  -1.93663
   D117      -1.43780   0.00056  -0.00008   0.00869   0.00861  -1.42919
   D118       2.50572   0.00080  -0.00121   0.01166   0.01047   2.51619
   D119       0.64920   0.00156  -0.00099   0.01526   0.01436   0.66357
   D120       0.69614   0.00041   0.00126   0.00967   0.01094   0.70708
   D121      -1.64353   0.00065   0.00012   0.01264   0.01280  -1.63072
   D122       2.78315   0.00141   0.00035   0.01624   0.01669   2.79984
   D123       1.96049   0.00305   0.02301   0.01256   0.03563   1.99612
   D124      -2.57159   0.00263   0.02241   0.00673   0.02915  -2.54245
   D125       0.05506   0.00291   0.02142   0.00965   0.03103   0.08609
   D126       3.11456  -0.00012  -0.00233   0.00810   0.00576   3.12032
   D127       1.08193  -0.00016  -0.00195   0.00575   0.00376   1.08569
   D128      -1.05441   0.00024  -0.00323   0.01152   0.00828  -1.04612
   D129      -1.06522  -0.00010  -0.00265   0.00919   0.00659  -1.05864
   D130      -3.09786  -0.00015  -0.00226   0.00684   0.00459  -3.09327
   D131       1.04899   0.00026  -0.00354   0.01262   0.00911   1.05810
   D132       1.02380  -0.00009  -0.00242   0.00863   0.00622   1.03002
   D133      -1.00883  -0.00014  -0.00204   0.00628   0.00422  -1.00462
   D134       3.13802   0.00027  -0.00332   0.01206   0.00874  -3.13643
   D135       1.06934   0.00001   0.03511  -0.08928  -0.05420   1.01514
   D136      -1.01898  -0.00029   0.03536  -0.09206  -0.05669  -1.07567
   D137      -3.08720  -0.00051   0.03662  -0.09236  -0.05577   3.14021
   D138      -3.08851   0.00037   0.03488  -0.08809  -0.05324   3.14144
   D139       1.10635   0.00007   0.03513  -0.09087  -0.05573   1.05063
   D140      -0.96187  -0.00015   0.03639  -0.09117  -0.05480  -1.01668
   D141      -1.07682   0.00009   0.03346  -0.08490  -0.05145  -1.12827
   D142       3.11804  -0.00022   0.03371  -0.08768  -0.05394   3.06411
   D143       1.04982  -0.00043   0.03497  -0.08798  -0.05302   0.99680
   D144       1.49463   0.00076   0.02692  -0.10535  -0.07839   1.41623
   D145      -1.56867   0.00005   0.02015  -0.10698  -0.08684  -1.65551
   D146      -2.66648  -0.00004   0.02701  -0.10514  -0.07808  -2.74457
   D147       0.55340  -0.00074   0.02023  -0.10677  -0.08653   0.46687
   D148      -0.59124   0.00052   0.02672  -0.10120  -0.07447  -0.66571
   D149       2.62864  -0.00019   0.01995  -0.10283  -0.08291   2.54573
   D150      -2.52428   0.00310   0.00562   0.01525   0.02068  -2.50361
   D151       0.53727   0.00379   0.01259   0.01666   0.02914   0.56641
   D152       2.92392   0.00097   0.00310   0.01589   0.01903   2.94295
   D153      -0.00973   0.00043   0.00278   0.00464   0.00745  -0.00228
   D154      -0.13889   0.00028  -0.00365   0.01453   0.01085  -0.12804
   D155      -3.07254  -0.00027  -0.00397   0.00328  -0.00073  -3.07326
         Item               Value     Threshold  Converged?
 Maximum Force            0.003789     0.000450     NO 
 RMS     Force            0.000588     0.000300     NO 
 Maximum Displacement     0.277415     0.001800     NO 
 RMS     Displacement     0.051222     0.001200     NO 
 Predicted change in Energy=-4.353881D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.300635    0.235016    1.267919
      2          6           0       -5.249261    0.642332    0.119750
      3          6           0       -5.142654   -0.300998   -1.111385
      4          6           0       -3.717231   -0.316064   -1.615513
      5          8           0       -3.140815    0.689871   -2.105668
      6          8           0       -3.056213   -1.487874   -1.411013
      7          6           0       -1.514732    4.551386    2.027778
      8          6           0       -1.474276    4.355405    0.485195
      9          6           0       -0.501808    3.295605    0.042600
     10          6           0       -0.670954    2.093246   -0.628271
     11          7           0        0.873652    3.368557    0.320963
     12          6           0        1.488017    2.246335   -0.161603
     13          7           0        0.573314    1.446857   -0.736386
     14          6           0        5.852847    0.794185    2.036222
     15          6           0        5.937021   -0.496039    1.178287
     16          6           0        4.827012   -0.544613    0.165474
     17          6           0        3.460744   -0.708211    0.323451
     18          7           0        5.006119   -0.281993   -1.201141
     19          6           0        3.784810   -0.278473   -1.822092
     20          7           0        2.830025   -0.533196   -0.912333
     21          1           0       -3.251707    0.270504    0.953459
     22          1           0       -4.524198   -0.781124    1.610092
     23          1           0       -4.420830    0.913678    2.122659
     24          1           0       -6.288479    0.630861    0.473452
     25          1           0       -5.029470    1.668256   -0.203378
     26          1           0       -5.444956   -1.318820   -0.847934
     27          1           0       -5.794451    0.067683   -1.912420
     28          1           0       -1.774211    3.615455    2.536078
     29          1           0       -2.266889    5.303508    2.291048
     30          1           0       -0.550839    4.899132    2.423448
     31          1           0       -2.468841    4.070716    0.126104
     32          1           0       -1.233952    5.313738    0.002432
     33          1           0       -1.570976    1.670564   -1.052233
     34          1           0        1.333896    4.131597    0.801344
     35          1           0        2.541165    2.042132   -0.069672
     36          1           0        5.934400    1.691488    1.410161
     37          1           0        4.903202    0.839114    2.582188
     38          1           0        6.666664    0.818444    2.770368
     39          1           0        5.887763   -1.375843    1.830565
     40          1           0        6.909488   -0.539536    0.670535
     41          1           0        2.892229   -0.947246    1.207060
     42          1           0        5.898872   -0.132659   -1.656167
     43          1           0        3.634178   -0.104169   -2.875373
     44          8           0       -0.648114   -0.998525   -2.131784
     45          1           0       -2.053302   -1.390783   -1.670003
     46          1           0       -0.947357   -0.332384   -2.789192
     47         29           0        0.864887   -0.506012   -1.142789
     48          6           0       -2.604010   -2.151738    3.697405
     49          1           0       -3.058997   -3.141435    3.835187
     50          1           0       -1.866472   -2.007078    4.497751
     51          1           0       -3.391381   -1.400107    3.826582
     52          6           0       -1.957346   -2.012606    2.304414
     53          1           0       -1.535285   -1.004125    2.201790
     54          1           0       -2.725095   -2.112663    1.528036
     55          6           0       -0.825606   -3.044932    2.017473
     56          1           0       -1.204597   -4.070864    2.109409
     57          1           0       -0.008721   -2.911303    2.733969
     58          6           0       -0.290441   -2.787874    0.620114
     59          8           0        0.567845   -1.850706    0.420923
     60          7           0       -0.793582   -3.503864   -0.408725
     61          1           0       -0.578112   -3.229423   -1.365362
     62          1           0       -1.511747   -4.201362   -0.260717
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1845834      0.1011261      0.0868942
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3156.8542472209 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19978 LenP2D=   75186.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.001074   -0.001224   -0.002731 Ang=   0.36 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97453262     A.U. after   18 cycles
            NFock= 18  Conv=0.59D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19978 LenP2D=   75186.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000137755    0.000108942   -0.000024298
      3        6          -0.000300466   -0.000167993   -0.000619992
      4        6          -0.000213335    0.000132886    0.001608224
      5        8           0.000084698    0.000266982   -0.000732294
      6        8           0.000677131    0.000276000   -0.000193571
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000073632   -0.000213267    0.000224835
      9        6          -0.000037139   -0.000087231    0.000161184
     10        6          -0.000362088    0.000174929   -0.000235841
     11        7           0.000148193   -0.000031684   -0.000566581
     12        6           0.000090679    0.000397553    0.000772132
     13        7           0.000030399    0.000502859    0.000165366
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000326005    0.000538646   -0.000761885
     16        6           0.000243979   -0.000456802    0.000612077
     17        6          -0.000341960   -0.000481820    0.000140255
     18        7           0.000552292    0.000474995    0.000353018
     19        6          -0.000148377   -0.000562055    0.000543887
     20        7          -0.000221373    0.000586866   -0.000880922
     21        1           0.000023320    0.000148643    0.000012906
     22        1          -0.000068029   -0.000503777    0.000246572
     23        1          -0.000074995   -0.000079451    0.000087749
     24        1           0.000066730   -0.000052988    0.000027203
     25        1          -0.000017184    0.000005773   -0.000077779
     26        1          -0.000004193   -0.000037595    0.000019669
     27        1          -0.000145343   -0.000008663    0.000100669
     28        1          -0.000037077   -0.000049760    0.000007609
     29        1          -0.000012307    0.000025803   -0.000129534
     30        1           0.000080449   -0.000011319   -0.000021777
     31        1          -0.000036105   -0.000074038   -0.000026808
     32        1           0.000097763    0.000028175   -0.000022426
     33        1          -0.000054349    0.000271708    0.000129427
     34        1           0.000047612    0.000032925   -0.000000672
     35        1          -0.000175265    0.000107678    0.000116021
     36        1           0.000089228    0.000117560    0.000033564
     37        1          -0.000007996   -0.000112892    0.000065311
     38        1          -0.000109572    0.000078963   -0.000064531
     39        1          -0.000611492    0.000144397   -0.000115367
     40        1           0.000379650   -0.000178921    0.000146712
     41        1           0.000192285   -0.000170459   -0.000087231
     42        1           0.000021517   -0.000025012   -0.000102279
     43        1          -0.000008679   -0.000049312    0.000020582
     44        8          -0.000968321   -0.000133679    0.000946773
     45        1           0.000388060   -0.000852094   -0.000230567
     46        1           0.000499059    0.000004872   -0.000890495
     47       29          -0.000560944   -0.000239837   -0.000051828
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000069342   -0.000047615   -0.000034601
     50        1          -0.000014625   -0.000049677    0.000116432
     51        1           0.000012516    0.000019333    0.000084025
     52        6          -0.000832608    0.000293310    0.000024412
     53        1           0.000193598   -0.000162830   -0.000270077
     54        1           0.000168504   -0.000283709    0.000371492
     55        6           0.000607576    0.000580788   -0.000132331
     56        1          -0.000396248    0.000347224    0.000139974
     57        1           0.000230734   -0.000484723    0.000120535
     58        6           0.000611725    0.000912845   -0.000109112
     59        8          -0.000806004   -0.001440119   -0.000404055
     60        7           0.000465325   -0.000025578   -0.000639242
     61        1          -0.000269607    0.000228491    0.000492562
     62        1           0.000096637   -0.000045787   -0.000022380
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001608224 RMS     0.000357364

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001510801 RMS     0.000233906
 Search for a local minimum.
 Step number   3 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3
 DE= -3.46D-04 DEPred=-4.35D-04 R= 7.94D-01
 TightC=F SS=  1.41D+00  RLast= 3.07D-01 DXNew= 5.0454D-01 9.2218D-01
 Trust test= 7.94D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01
 ITU=  1  0  0
     Eigenvalues ---    0.00177   0.00230   0.00230   0.00232   0.00237
     Eigenvalues ---    0.00332   0.00406   0.00435   0.00713   0.00811
     Eigenvalues ---    0.00836   0.01002   0.01388   0.01416   0.01597
     Eigenvalues ---    0.01740   0.01765   0.01850   0.01858   0.01953
     Eigenvalues ---    0.01971   0.02026   0.02068   0.02114   0.02171
     Eigenvalues ---    0.02234   0.02279   0.02288   0.02384   0.02495
     Eigenvalues ---    0.02539   0.02846   0.03179   0.03420   0.03616
     Eigenvalues ---    0.04029   0.04090   0.04261   0.04529   0.04599
     Eigenvalues ---    0.04694   0.04760   0.04882   0.05179   0.05301
     Eigenvalues ---    0.05332   0.05341   0.05398   0.05401   0.05425
     Eigenvalues ---    0.05436   0.05490   0.05516   0.05526   0.05528
     Eigenvalues ---    0.05852   0.06173   0.07221   0.08267   0.08511
     Eigenvalues ---    0.08637   0.08794   0.08941   0.09162   0.09529
     Eigenvalues ---    0.10938   0.11219   0.11750   0.12121   0.12309
     Eigenvalues ---    0.12370   0.12462   0.12671   0.12935   0.13052
     Eigenvalues ---    0.13380   0.14709   0.14910   0.15924   0.15974
     Eigenvalues ---    0.15996   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16017   0.16216   0.17991   0.19035
     Eigenvalues ---    0.19654   0.20972   0.21380   0.21776   0.21959
     Eigenvalues ---    0.22360   0.22693   0.22893   0.22956   0.23252
     Eigenvalues ---    0.23605   0.24182   0.24753   0.24784   0.25215
     Eigenvalues ---    0.26549   0.27040   0.27271   0.27543   0.27981
     Eigenvalues ---    0.28162   0.28662   0.30236   0.30819   0.31618
     Eigenvalues ---    0.31983   0.33714   0.33840   0.33880   0.33888
     Eigenvalues ---    0.33891   0.33905   0.33933   0.33933   0.33952
     Eigenvalues ---    0.33986   0.33995   0.34031   0.34048   0.34080
     Eigenvalues ---    0.34095   0.34113   0.34117   0.34126   0.34149
     Eigenvalues ---    0.34196   0.34229   0.34290   0.34340   0.34352
     Eigenvalues ---    0.35957   0.36204   0.36349   0.36446   0.39039
     Eigenvalues ---    0.39753   0.40073   0.42550   0.42720   0.44788
     Eigenvalues ---    0.44930   0.45449   0.45579   0.45651   0.45740
     Eigenvalues ---    0.48254   0.49687   0.49968   0.50710   0.54167
     Eigenvalues ---    0.54503   0.54997   0.71283   0.760991000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-4.69817380D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.87178    0.10666    0.02156
 Iteration  1 RMS(Cart)=  0.03139798 RMS(Int)=  0.00038051
 Iteration  2 RMS(Cart)=  0.00052623 RMS(Int)=  0.00001989
 Iteration  3 RMS(Cart)=  0.00000027 RMS(Int)=  0.00001988
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12371  -0.00010   0.00000   0.00000   0.00000  -8.12371
    Y1        0.52668  -0.00042   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00022   0.00000   0.00000   0.00000   2.36301
    X7       -2.77126  -0.00021   0.00000   0.00000   0.00000  -2.77126
    Y7        8.60969   0.00004   0.00000   0.00000   0.00000   8.60969
    Z7        3.88836   0.00014   0.00000   0.00000   0.00000   3.88836
   X14       11.06382  -0.00010   0.00000   0.00000   0.00000  11.06382
   Y14        1.34068   0.00013   0.00000   0.00000   0.00000   1.34068
   Z14        3.96088  -0.00004   0.00000   0.00000   0.00000   3.96088
   X48       -5.00629   0.00000   0.00000   0.00000   0.00000  -5.00629
   Y48       -4.05067  -0.00006   0.00000   0.00000   0.00000  -4.05067
   Z48        6.94882   0.00013   0.00000   0.00000   0.00000   6.94882
    R1        2.91783   0.00009   0.00012  -0.00013   0.00004   2.91787
    R2        2.07043   0.00002   0.00019  -0.00061  -0.00042   2.07001
    R3        2.06975   0.00056  -0.00003   0.00144   0.00139   2.07114
    R4        2.07492   0.00003   0.00000   0.00005   0.00005   2.07497
    R5        2.93786   0.00006   0.00002   0.00011   0.00014   2.93800
    R6        2.07458  -0.00005  -0.00001  -0.00009  -0.00010   2.07448
    R7        2.07461   0.00002  -0.00002   0.00012   0.00010   2.07471
    R8        2.85730   0.00012   0.00015  -0.00011   0.00004   2.85735
    R9        2.06729   0.00004   0.00001   0.00005   0.00006   2.06735
   R10        2.07218   0.00001   0.00002  -0.00006  -0.00004   2.07214
   R11        2.37866   0.00066   0.00009   0.00047   0.00056   2.37923
   R12        2.57163   0.00026   0.00015  -0.00019  -0.00005   2.57157
   R13        4.75200   0.00023   0.00010   0.01039   0.01050   4.76250
   R14        1.96598  -0.00044  -0.00045   0.00054   0.00009   1.96608
   R15        2.93949  -0.00030  -0.00017  -0.00031  -0.00049   2.93899
   R16        2.07153   0.00006   0.00001   0.00010   0.00011   2.07164
   R17        2.07073   0.00000   0.00001  -0.00003  -0.00002   2.07071
   R18        2.07575   0.00006   0.00002   0.00008   0.00010   2.07585
   R19        2.84387  -0.00042  -0.00021  -0.00042  -0.00064   2.84324
   R20        2.06936   0.00006   0.00001   0.00012   0.00013   2.06949
   R21        2.07803   0.00006   0.00001   0.00010   0.00011   2.07814
   R22        2.62144  -0.00019  -0.00010   0.00017   0.00007   2.62151
   R23        2.65552  -0.00012  -0.00004  -0.00029  -0.00033   2.65519
   R24        2.65754   0.00034   0.00003   0.00077   0.00079   2.65834
   R25        2.04269  -0.00011  -0.00007   0.00001  -0.00006   2.04263
   R26        2.58395  -0.00048  -0.00011  -0.00059  -0.00070   2.58325
   R27        1.91304   0.00005   0.00000   0.00007   0.00007   1.91311
   R28        2.53971   0.00051   0.00005   0.00061   0.00066   2.54037
   R29        2.03466  -0.00018  -0.00004  -0.00027  -0.00031   2.03435
   R30        3.80951   0.00101   0.00237  -0.00179   0.00058   3.81009
   R31        2.93231   0.00000  -0.00013   0.00061   0.00048   2.93279
   R32        2.07333   0.00009   0.00000   0.00021   0.00021   2.07354
   R33        2.07175   0.00003   0.00001   0.00005   0.00006   2.07181
   R34        2.07169  -0.00012  -0.00003  -0.00020  -0.00023   2.07146
   R35        2.84105  -0.00031   0.00007  -0.00086  -0.00079   2.84026
   R36        2.07177  -0.00015   0.00010  -0.00070  -0.00060   2.07117
   R37        2.07474   0.00028   0.00004   0.00053   0.00057   2.07531
   R38        2.61740   0.00049   0.00019   0.00050   0.00069   2.61808
   R39        2.65147  -0.00021   0.00007  -0.00070  -0.00063   2.65084
   R40        2.64265   0.00046   0.00035  -0.00022   0.00013   2.64278
   R41        2.03627  -0.00014  -0.00006  -0.00009  -0.00015   2.03612
   R42        2.58912   0.00043  -0.00001   0.00056   0.00055   2.58967
   R43        1.91447   0.00006   0.00001   0.00008   0.00009   1.91456
   R44        2.53826  -0.00019  -0.00009  -0.00002  -0.00010   2.53816
   R45        2.03747  -0.00003   0.00001  -0.00011  -0.00010   2.03737
   R46        3.73937   0.00046   0.00098  -0.00037   0.00062   3.73999
   R47        2.89175  -0.00072  -0.00008  -0.00600  -0.00607   2.88569
   R48        1.85682   0.00055   0.00006   0.00060   0.00066   1.85748
   R49        3.54033  -0.00004  -0.00017   0.00040   0.00021   3.54054
   R50        3.93754  -0.00023  -0.00116   0.00277   0.00158   3.93913
   R51        2.07483   0.00007   0.00003   0.00008   0.00012   2.07494
   R52        2.07478   0.00007   0.00003   0.00008   0.00012   2.07491
   R53        2.07146   0.00001  -0.00003   0.00014   0.00009   2.07156
   R54        2.91407   0.00007  -0.00007   0.00059   0.00048   2.91456
   R55        2.07500  -0.00005  -0.00039   0.00127   0.00088   2.07588
   R56        2.07200  -0.00036   0.00021  -0.00160  -0.00139   2.07061
   R57        2.94510   0.00031   0.00038  -0.00015   0.00024   2.94534
   R58        2.07408  -0.00017   0.00001  -0.00046  -0.00045   2.07363
   R59        2.06882   0.00020  -0.00004   0.00063   0.00059   2.06940
   R60        2.86908   0.00026   0.00011   0.00044   0.00053   2.86961
   R61        2.43079  -0.00151  -0.00018  -0.00098  -0.00117   2.42962
   R62        2.55239  -0.00006   0.00007  -0.00033  -0.00026   2.55213
   R63        1.92428  -0.00046  -0.00010  -0.00048  -0.00059   1.92369
   R64        1.91243  -0.00004  -0.00001  -0.00005  -0.00006   1.91237
    A1        1.94574  -0.00005  -0.00036   0.00114   0.00076   1.94650
    A2        1.93013   0.00014   0.00011   0.00045   0.00056   1.93068
    A3        1.92683   0.00001   0.00019  -0.00084  -0.00066   1.92617
    A4        1.89140   0.00001   0.00007   0.00024   0.00032   1.89172
    A5        1.88410   0.00000  -0.00012   0.00020   0.00008   1.88419
    A6        1.88378  -0.00011   0.00013  -0.00126  -0.00111   1.88267
    A7        1.96782   0.00024   0.00007   0.00061   0.00067   1.96849
    A8        1.91691  -0.00007  -0.00017  -0.00034  -0.00052   1.91639
    A9        1.92025  -0.00005   0.00007   0.00041   0.00049   1.92075
   A10        1.88990  -0.00012  -0.00024  -0.00033  -0.00057   1.88933
   A11        1.89676  -0.00006   0.00025  -0.00045  -0.00020   1.89656
   A12        1.86932   0.00005   0.00001   0.00007   0.00008   1.86940
   A13        1.91211  -0.00006   0.00068  -0.00210  -0.00140   1.91071
   A14        1.93359   0.00004  -0.00013  -0.00038  -0.00053   1.93306
   A15        1.91104  -0.00010  -0.00007   0.00018   0.00012   1.91116
   A16        1.90872  -0.00007  -0.00022  -0.00014  -0.00036   1.90836
   A17        1.89669   0.00021  -0.00008   0.00222   0.00213   1.89882
   A18        1.90126  -0.00002  -0.00018   0.00029   0.00012   1.90138
   A19        2.15745   0.00041   0.00029   0.00060   0.00090   2.15835
   A20        2.00028  -0.00016  -0.00038   0.00071   0.00028   2.00056
   A21        2.12261  -0.00022   0.00022  -0.00016  -0.00003   2.12258
   A22        1.75220  -0.00017  -0.00024   0.00215   0.00181   1.75401
   A23        1.92889   0.00059   0.00093   0.00067   0.00159   1.93048
   A24        1.93738   0.00002   0.00000   0.00014   0.00014   1.93752
   A25        1.92047  -0.00018  -0.00005  -0.00083  -0.00088   1.91959
   A26        1.95442  -0.00004  -0.00003  -0.00006  -0.00008   1.95434
   A27        1.88824   0.00008   0.00004   0.00018   0.00022   1.88846
   A28        1.88702   0.00003   0.00003   0.00020   0.00023   1.88726
   A29        1.87391   0.00010   0.00000   0.00040   0.00040   1.87431
   A30        1.97925  -0.00021  -0.00068   0.00115   0.00046   1.97971
   A31        1.91169   0.00014   0.00011   0.00125   0.00137   1.91306
   A32        1.90843   0.00002   0.00010  -0.00116  -0.00106   1.90737
   A33        1.88323   0.00005   0.00019   0.00020   0.00038   1.88361
   A34        1.92132   0.00001   0.00021  -0.00178  -0.00157   1.91975
   A35        1.85573   0.00001   0.00012   0.00034   0.00046   1.85619
   A36        2.31017   0.00005   0.00007   0.00028   0.00036   2.31053
   A37        2.13849  -0.00027  -0.00021  -0.00055  -0.00076   2.13773
   A38        1.83397   0.00023   0.00008   0.00046   0.00053   1.83450
   A39        1.90465  -0.00014  -0.00007  -0.00035  -0.00042   1.90423
   A40        2.25251  -0.00002  -0.00004  -0.00066  -0.00068   2.25183
   A41        2.12563   0.00017   0.00010   0.00105   0.00114   2.12677
   A42        1.90421   0.00005  -0.00001  -0.00013  -0.00014   1.90406
   A43        2.18723   0.00000   0.00000   0.00022   0.00021   2.18745
   A44        2.19175  -0.00005   0.00001  -0.00009  -0.00008   2.19167
   A45        1.91066   0.00006  -0.00002   0.00045   0.00042   1.91108
   A46        2.17123  -0.00016  -0.00003  -0.00068  -0.00071   2.17052
   A47        2.20113   0.00010   0.00005   0.00034   0.00039   2.20152
   A48        1.87117  -0.00020   0.00001  -0.00041  -0.00040   1.87078
   A49        2.20028  -0.00009   0.00006   0.00103   0.00108   2.20136
   A50        2.17007   0.00030  -0.00024   0.00075   0.00052   2.17059
   A51        1.93960   0.00014   0.00024   0.00008   0.00031   1.93991
   A52        1.93521  -0.00014   0.00002  -0.00079  -0.00078   1.93444
   A53        1.92664   0.00009  -0.00004   0.00042   0.00039   1.92703
   A54        1.89129   0.00005   0.00004   0.00046   0.00050   1.89179
   A55        1.88478  -0.00012  -0.00008  -0.00034  -0.00041   1.88437
   A56        1.88454  -0.00003  -0.00020   0.00019  -0.00001   1.88453
   A57        1.93830   0.00027   0.00069  -0.00109  -0.00040   1.93790
   A58        1.91333   0.00000  -0.00022  -0.00052  -0.00074   1.91259
   A59        1.91419  -0.00015  -0.00014   0.00119   0.00105   1.91524
   A60        1.91953  -0.00051  -0.00058  -0.00335  -0.00394   1.91560
   A61        1.91892   0.00026   0.00011   0.00340   0.00350   1.92242
   A62        1.85788   0.00011   0.00011   0.00045   0.00056   1.85844
   A63        2.28535   0.00024   0.00077  -0.00125  -0.00048   2.28487
   A64        2.16019  -0.00018  -0.00061   0.00084   0.00023   2.16043
   A65        1.83291  -0.00006  -0.00006   0.00009   0.00003   1.83293
   A66        1.90638   0.00017   0.00005   0.00039   0.00044   1.90682
   A67        2.26552  -0.00021  -0.00011  -0.00051  -0.00062   2.26490
   A68        2.11116   0.00004   0.00007   0.00010   0.00017   2.11133
   A69        1.90511  -0.00012  -0.00003  -0.00046  -0.00049   1.90462
   A70        2.18651   0.00013   0.00015   0.00010   0.00025   2.18676
   A71        2.19146  -0.00001  -0.00012   0.00030   0.00018   2.19164
   A72        1.90306   0.00043   0.00024   0.00070   0.00093   1.90399
   A73        2.17451  -0.00020  -0.00012  -0.00027  -0.00038   2.17412
   A74        2.20560  -0.00023  -0.00013  -0.00041  -0.00053   2.20507
   A75        1.87724  -0.00041  -0.00021  -0.00074  -0.00095   1.87629
   A76        2.15621  -0.00016   0.00055  -0.00111  -0.00057   2.15564
   A77        2.24521   0.00059  -0.00033   0.00224   0.00191   2.24713
   A78        1.66697   0.00027   0.00013   0.00249   0.00263   1.66960
   A79        2.27796  -0.00043  -0.00031  -0.00045  -0.00082   2.27714
   A80        2.00526   0.00041  -0.00010   0.00547   0.00540   2.01065
   A81        1.93840  -0.00014   0.00040  -0.00288  -0.00257   1.93584
   A82        1.70466  -0.00009   0.00046  -0.00213  -0.00169   1.70298
   A83        1.81758   0.00050  -0.00010   0.00441   0.00431   1.82189
   A84        2.04122   0.00011  -0.00058   0.00384   0.00326   2.04448
   A85        2.60586  -0.00043  -0.00037  -0.00158  -0.00192   2.60394
   A86        1.61612   0.00023   0.00069  -0.00025   0.00049   1.61661
   A87        1.68241  -0.00032  -0.00040  -0.00290  -0.00336   1.67905
   A88        1.88143  -0.00003  -0.00003  -0.00009  -0.00015   1.88128
   A89        1.88140  -0.00002  -0.00007  -0.00001  -0.00008   1.88132
   A90        1.94815  -0.00008   0.00000  -0.00050  -0.00049   1.94766
   A91        1.88207  -0.00009  -0.00001  -0.00026  -0.00027   1.88180
   A92        1.94433   0.00014  -0.00011   0.00117   0.00106   1.94538
   A93        1.92389   0.00008   0.00022  -0.00033  -0.00010   1.92379
   A94        1.90549   0.00021   0.00018   0.00217   0.00234   1.90783
   A95        1.91534  -0.00014   0.00017  -0.00240  -0.00224   1.91309
   A96        1.99443   0.00018  -0.00031   0.00197   0.00171   1.99614
   A97        1.86166   0.00010  -0.00040   0.00246   0.00207   1.86372
   A98        1.88812  -0.00030  -0.00023  -0.00068  -0.00092   1.88720
   A99        1.89406  -0.00005   0.00056  -0.00344  -0.00290   1.89116
   A100       1.93156  -0.00052  -0.00053  -0.00314  -0.00365   1.92791
   A101       1.91825   0.00032   0.00022   0.00308   0.00333   1.92157
   A102       1.88944   0.00017   0.00098  -0.00282  -0.00194   1.88750
   A103       1.89329  -0.00004  -0.00011  -0.00069  -0.00080   1.89248
   A104       1.93593   0.00026  -0.00002   0.00060   0.00060   1.93653
   A105       1.89513  -0.00018  -0.00054   0.00316   0.00265   1.89778
   A106       2.09563  -0.00026   0.00039  -0.00078  -0.00039   2.09524
   A107       2.07147   0.00077   0.00007   0.00139   0.00145   2.07292
   A108       2.11392  -0.00052  -0.00051  -0.00079  -0.00129   2.11263
   A109       2.32063  -0.00025  -0.00127   0.00148   0.00010   2.32072
   A110       2.08739  -0.00028  -0.00034  -0.00060  -0.00094   2.08645
   A111       2.11566   0.00015   0.00004   0.00026   0.00030   2.11596
   A112       2.06384   0.00009   0.00004  -0.00006  -0.00001   2.06383
   A113       2.96423  -0.00033  -0.00129   0.00346   0.00223   2.96646
   A114       3.15074  -0.00043  -0.00192  -0.02487  -0.02680   3.12394
    D1        1.06618   0.00013   0.00530   0.00267   0.00799   1.07417
    D2       -3.10774   0.00008   0.00493   0.00242   0.00735  -3.10039
    D3       -1.05423   0.00007   0.00488   0.00254   0.00743  -1.04680
    D4       -1.03934   0.00005   0.00539   0.00130   0.00670  -1.03264
    D5        1.06993   0.00001   0.00501   0.00104   0.00606   1.07599
    D6        3.12343   0.00000   0.00497   0.00117   0.00614   3.12957
    D7       -3.12291   0.00009   0.00504   0.00312   0.00815  -3.11477
    D8       -1.01365   0.00004   0.00466   0.00286   0.00751  -1.00614
    D9        1.03986   0.00004   0.00462   0.00299   0.00759   1.04745
   D10       -1.00848   0.00010  -0.00025   0.00899   0.00873  -0.99975
   D11        1.09885   0.00000  -0.00016   0.00720   0.00702   1.10588
   D12       -3.08697  -0.00006  -0.00051   0.00744   0.00691  -3.08006
   D13       -3.13310   0.00012   0.00009   0.00926   0.00935  -3.12375
   D14       -1.02576   0.00002   0.00017   0.00747   0.00764  -1.01812
   D15        1.07160  -0.00004  -0.00018   0.00771   0.00752   1.07912
   D16        1.12520   0.00016   0.00007   0.00960   0.00966   1.13487
   D17       -3.05065   0.00006   0.00015   0.00781   0.00796  -3.04269
   D18       -0.95329  -0.00001  -0.00019   0.00804   0.00784  -0.94545
   D19       -1.13617  -0.00018  -0.00070  -0.01198  -0.01271  -1.14889
   D20        1.92533   0.00022   0.00130   0.00420   0.00547   1.93080
   D21        3.02466  -0.00014  -0.00083  -0.01010  -0.01094   3.01371
   D22       -0.19703   0.00026   0.00117   0.00608   0.00724  -0.18979
   D23        0.95115  -0.00020  -0.00044  -0.01167  -0.01212   0.93903
   D24       -2.27053   0.00020   0.00156   0.00451   0.00606  -2.26447
   D25       -3.07147   0.00011   0.00049   0.00283   0.00330  -3.06817
   D26        0.15564  -0.00033  -0.00163  -0.01449  -0.01612   0.13951
   D27       -3.01718  -0.00032  -0.00164  -0.02046  -0.02210  -3.03929
   D28        0.04609   0.00010   0.00032  -0.00460  -0.00429   0.04180
   D29       -0.65540   0.00043   0.00160   0.02311   0.02470  -0.63069
   D30       -0.51948  -0.00005  -0.00001   0.00553   0.00555  -0.51393
   D31        1.68116   0.00045  -0.00078   0.01653   0.01565   1.69681
   D32       -1.01190  -0.00008  -0.00073  -0.00441  -0.00515  -1.01705
   D33        1.09280  -0.00005  -0.00086  -0.00250  -0.00337   1.08943
   D34        3.11991   0.00004  -0.00060  -0.00205  -0.00265   3.11727
   D35       -3.10157  -0.00007  -0.00076  -0.00418  -0.00494  -3.10651
   D36       -0.99687  -0.00004  -0.00089  -0.00227  -0.00316  -1.00002
   D37        1.03025   0.00005  -0.00062  -0.00182  -0.00244   1.02781
   D38        1.09895  -0.00005  -0.00071  -0.00410  -0.00480   1.09415
   D39       -3.07953  -0.00002  -0.00084  -0.00219  -0.00302  -3.08256
   D40       -1.05242   0.00007  -0.00057  -0.00173  -0.00230  -1.05472
   D41        2.05888   0.00013  -0.00052   0.01254   0.01202   2.07091
   D42       -1.04092   0.00011   0.00126   0.00541   0.00667  -1.03426
   D43       -0.06184   0.00005  -0.00035   0.01007   0.00972  -0.05212
   D44        3.12154   0.00003   0.00142   0.00294   0.00436   3.12590
   D45       -2.08003   0.00001  -0.00071   0.01051   0.00979  -2.07024
   D46        1.10334  -0.00001   0.00106   0.00338   0.00444   1.10779
   D47       -3.09191   0.00005   0.00145  -0.00356  -0.00212  -3.09403
   D48        0.07992  -0.00005   0.00147  -0.00509  -0.00363   0.07629
   D49        0.01320   0.00006  -0.00010   0.00264   0.00253   0.01573
   D50       -3.09815  -0.00005  -0.00008   0.00111   0.00102  -3.09713
   D51        3.10344  -0.00018  -0.00148  -0.00148  -0.00296   3.10048
   D52       -0.03915  -0.00001  -0.00112   0.00355   0.00243  -0.03672
   D53       -0.00618  -0.00019  -0.00012  -0.00694  -0.00706  -0.01324
   D54        3.13441  -0.00002   0.00023  -0.00191  -0.00167   3.13274
   D55       -0.01563   0.00010   0.00029   0.00261   0.00291  -0.01272
   D56        2.82856   0.00019  -0.00033   0.00746   0.00715   2.83571
   D57        3.09834   0.00020   0.00027   0.00398   0.00426   3.10260
   D58       -0.34065   0.00029  -0.00035   0.00883   0.00849  -0.33216
   D59       -0.22424   0.00009  -0.00153   0.01322   0.01170  -0.21254
   D60       -0.00345   0.00026   0.00031   0.00889   0.00920   0.00576
   D61       -3.12636   0.00010   0.00008   0.00258   0.00267  -3.12369
   D62        3.13915   0.00009  -0.00005   0.00384   0.00380  -3.14024
   D63        0.01624  -0.00008  -0.00027  -0.00246  -0.00274   0.01350
   D64        0.01157  -0.00022  -0.00037  -0.00703  -0.00740   0.00417
   D65       -2.83907  -0.00023   0.00017  -0.01184  -0.01167  -2.85074
   D66        3.13408  -0.00006  -0.00014  -0.00060  -0.00074   3.13334
   D67        0.28344  -0.00006   0.00041  -0.00541  -0.00500   0.27844
   D68       -3.04618  -0.00008   0.00120  -0.00571  -0.00451  -3.05069
   D69        0.47534   0.00012   0.00136  -0.00568  -0.00433   0.47100
   D70       -1.35533   0.00016   0.00212  -0.00636  -0.00420  -1.35954
   D71       -0.25043  -0.00008   0.00053  -0.00024   0.00030  -0.25014
   D72       -3.01210   0.00012   0.00069  -0.00020   0.00047  -3.01163
   D73        1.44042   0.00016   0.00145  -0.00089   0.00060   1.44102
   D74       -1.05066  -0.00030  -0.00049  -0.00075  -0.00123  -1.05189
   D75        3.10781   0.00016  -0.00006   0.00453   0.00447   3.11228
   D76        1.07387   0.00011   0.00001   0.00361   0.00362   1.07749
   D77        1.05406  -0.00024  -0.00026  -0.00065  -0.00091   1.05314
   D78       -1.07066   0.00022   0.00016   0.00463   0.00478  -1.06587
   D79       -3.10460   0.00017   0.00024   0.00370   0.00394  -3.10066
   D80       -3.14146  -0.00031  -0.00052  -0.00065  -0.00117   3.14055
   D81        1.01701   0.00016  -0.00010   0.00462   0.00453   1.02154
   D82       -1.01693   0.00010  -0.00002   0.00370   0.00368  -1.01326
   D83       -1.20251   0.00000   0.00419  -0.03078  -0.02659  -1.22910
   D84        1.81837   0.00000   0.00545  -0.03474  -0.02929   1.78908
   D85        0.91858  -0.00017   0.00399  -0.03441  -0.03042   0.88815
   D86       -2.34373  -0.00017   0.00524  -0.03837  -0.03313  -2.37686
   D87        2.95891  -0.00018   0.00383  -0.03384  -0.03001   2.92890
   D88       -0.30340  -0.00018   0.00509  -0.03780  -0.03271  -0.33611
   D89        3.02587  -0.00008   0.00056  -0.00462  -0.00407   3.02180
   D90       -0.13272  -0.00008   0.00086  -0.00585  -0.00499  -0.13770
   D91       -0.01189  -0.00007  -0.00048  -0.00128  -0.00176  -0.01365
   D92        3.11271  -0.00007  -0.00018  -0.00250  -0.00268   3.11003
   D93       -3.03729  -0.00008  -0.00045  -0.00002  -0.00047  -3.03776
   D94        0.11873   0.00003  -0.00081   0.00452   0.00371   0.12244
   D95        0.00998  -0.00006   0.00059  -0.00321  -0.00262   0.00736
   D96       -3.11718   0.00005   0.00023   0.00133   0.00156  -3.11563
   D97        0.00964   0.00017   0.00021   0.00535   0.00555   0.01520
   D98       -3.03774  -0.00001   0.00015   0.00112   0.00128  -3.03647
   D99       -3.11672   0.00018  -0.00006   0.00646   0.00639  -3.11034
   D100       0.11907   0.00000  -0.00012   0.00222   0.00211   0.12118
   D101      -0.00434   0.00016  -0.00048   0.00669   0.00621   0.00187
   D102      -3.13890   0.00006  -0.00055   0.00370   0.00315  -3.13575
   D103       3.12278   0.00006  -0.00012   0.00213   0.00202   3.12480
   D104      -0.01178  -0.00005  -0.00019  -0.00086  -0.00104  -0.01282
   D105      -0.00317  -0.00020   0.00017  -0.00733  -0.00716  -0.01034
   D106       3.03787  -0.00007   0.00029  -0.00307  -0.00278   3.03509
   D107       3.13123  -0.00009   0.00024  -0.00427  -0.00403   3.12719
   D108      -0.11091   0.00003   0.00036  -0.00001   0.00035  -0.11056
   D109       1.49151   0.00011   0.00031   0.00196   0.00227   1.49378
   D110      -2.43178   0.00045   0.00051   0.00561   0.00611  -2.42566
   D111      -0.56172  -0.00003   0.00072  -0.00164  -0.00092  -0.56264
   D112      -1.53501  -0.00004   0.00022  -0.00298  -0.00276  -1.53777
   D113       0.82489   0.00030   0.00042   0.00067   0.00108   0.82597
   D114       2.69495  -0.00018   0.00063  -0.00659  -0.00596   2.68900
   D115       0.50414   0.00014   0.00041  -0.00372  -0.00330   0.50084
   D116      -1.93663   0.00019   0.00077  -0.00904  -0.00826  -1.94489
   D117      -1.42919  -0.00014  -0.00111  -0.00172  -0.00286  -1.43205
   D118       2.51619  -0.00036  -0.00140  -0.00409  -0.00551   2.51068
   D119       0.66357   0.00000  -0.00189   0.00256   0.00061   0.66418
   D120       0.70708   0.00038  -0.00134   0.00920   0.00784   0.71492
   D121      -1.63072   0.00017  -0.00164   0.00683   0.00519  -1.62553
   D122       2.79984   0.00052  -0.00212   0.01348   0.01131   2.81115
   D123       1.99612  -0.00022  -0.00346  -0.00042  -0.00388   1.99224
   D124      -2.54245  -0.00018  -0.00266  -0.00244  -0.00509  -2.54754
   D125       0.08609  -0.00065  -0.00295  -0.00502  -0.00791   0.07818
   D126       3.12032   0.00005  -0.00085  -0.00837  -0.00921   3.11111
   D127       1.08569  -0.00011  -0.00058  -0.01122  -0.01178   1.07391
   D128      -1.04612  -0.00006  -0.00122  -0.00630  -0.00750  -1.05363
   D129      -1.05864   0.00005  -0.00097  -0.00802  -0.00901  -1.06765
   D130      -3.09327  -0.00011  -0.00070  -0.01087  -0.01157  -3.10484
   D131       1.05810  -0.00006  -0.00134  -0.00595  -0.00730   1.05080
   D132       1.03002   0.00007  -0.00091  -0.00780  -0.00873   1.02129
   D133      -1.00462  -0.00009  -0.00064  -0.01065  -0.01129  -1.01591
   D134      -3.13643  -0.00003  -0.00128  -0.00574  -0.00702   3.13974
   D135       1.01514  -0.00012   0.00864  -0.02107  -0.01244   1.00271
   D136      -1.07567   0.00005   0.00897  -0.02021  -0.01125  -1.08692
   D137       3.14021  -0.00001   0.00891  -0.02411  -0.01520   3.12501
   D138       3.14144   0.00005   0.00850  -0.01747  -0.00896   3.13248
   D139       1.05063   0.00023   0.00883  -0.01660  -0.00778   1.04285
   D140      -1.01668   0.00016   0.00878  -0.02051  -0.01173  -1.02841
   D141      -1.12827  -0.00001   0.00820  -0.01673  -0.00853  -1.13679
   D142       3.06411   0.00016   0.00854  -0.01587  -0.00734   3.05677
   D143       0.99680   0.00009   0.00848  -0.01977  -0.01130   0.98551
   D144       1.41623   0.00008   0.01135  -0.04940  -0.03806   1.37817
   D145      -1.65551   0.00018   0.01210  -0.04647  -0.03435  -1.68986
   D146      -2.74457  -0.00029   0.01131  -0.05476  -0.04347  -2.78804
   D147       0.46687  -0.00019   0.01207  -0.05183  -0.03976   0.42711
   D148      -0.66571  -0.00029   0.01083  -0.05327  -0.04244  -0.70815
   D149       2.54573  -0.00020   0.01159  -0.05034  -0.03873   2.50700
   D150      -2.50361  -0.00018  -0.00238   0.01157   0.00929  -2.49432
   D151       0.56641  -0.00022  -0.00313   0.00866   0.00560   0.57201
   D152       2.94295  -0.00034  -0.00229  -0.00495  -0.00726   2.93569
   D153      -0.00228  -0.00011  -0.00082  -0.00256  -0.00340  -0.00568
   D154      -0.12804  -0.00025  -0.00157  -0.00199  -0.00355  -0.13158
   D155      -3.07326  -0.00003  -0.00010   0.00040   0.00032  -3.07295
         Item               Value     Threshold  Converged?
 Maximum Force            0.001510     0.000450     NO 
 RMS     Force            0.000236     0.000300     YES
 Maximum Displacement     0.154499     0.001800     NO 
 RMS     Displacement     0.031534     0.001200     NO 
 Predicted change in Energy=-9.927302D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.290501    0.280294    1.266683
      2          6           0       -5.256502    0.641812    0.117638
      3          6           0       -5.146174   -0.330798   -1.090262
      4          6           0       -3.722336   -0.343333   -1.598985
      5          8           0       -3.161432    0.652012   -2.127983
      6          8           0       -3.050181   -1.505037   -1.374317
      7          6           0       -1.490759    4.594615    1.986247
      8          6           0       -1.461457    4.369114    0.447713
      9          6           0       -0.494588    3.299336    0.018188
     10          6           0       -0.669130    2.090472   -0.639557
     11          7           0        0.881550    3.371700    0.292448
     12          6           0        1.490172    2.239015   -0.171547
     13          7           0        0.572975    1.437944   -0.740926
     14          6           0        5.866244    0.816799    2.007528
     15          6           0        5.930660   -0.497080    1.184014
     16          6           0        4.822421   -0.553216    0.170271
     17          6           0        3.455793   -0.717024    0.328104
     18          7           0        5.002256   -0.296453   -1.197018
     19          6           0        3.781116   -0.299829   -1.818940
     20          7           0        2.824980   -0.545567   -0.908210
     21          1           0       -3.244936    0.332633    0.944251
     22          1           0       -4.488919   -0.733352    1.633243
     23          1           0       -4.420525    0.974166    2.107693
     24          1           0       -6.291855    0.621479    0.481946
     25          1           0       -5.057827    1.662711   -0.234004
     26          1           0       -5.435894   -1.344805   -0.799263
     27          1           0       -5.806386    0.010463   -1.896512
     28          1           0       -1.753640    3.670428    2.514042
     29          1           0       -2.236255    5.356934    2.238879
     30          1           0       -0.521965    4.943213    2.369131
     31          1           0       -2.459026    4.081363    0.099351
     32          1           0       -1.220006    5.317539   -0.053823
     33          1           0       -1.571725    1.667069   -1.057199
     34          1           0        1.345304    4.139153    0.762394
     35          1           0        2.542221    2.031783   -0.075801
     36          1           0        5.965560    1.696021    1.358602
     37          1           0        4.915590    0.891745    2.548482
     38          1           0        6.677733    0.846625    2.743860
     39          1           0        5.859209   -1.357598    1.859034
     40          1           0        6.905239   -0.573703    0.683630
     41          1           0        2.887658   -0.954757    1.212212
     42          1           0        5.895248   -0.149761   -1.652542
     43          1           0        3.631314   -0.133674   -2.873603
     44          8           0       -0.653015   -1.019543   -2.123037
     45          1           0       -2.053564   -1.412268   -1.658193
     46          1           0       -0.952920   -0.364525   -2.791743
     47         29           0        0.859373   -0.518042   -1.137416
     48          6           0       -2.595021   -2.092077    3.711011
     49          1           0       -3.099094   -3.060544    3.827683
     50          1           0       -1.859222   -1.997203    4.520446
     51          1           0       -3.346040   -1.305101    3.846426
     52          6           0       -1.929889   -1.961665    2.325610
     53          1           0       -1.465099   -0.970221    2.237668
     54          1           0       -2.694577   -2.023137    1.543260
     55          6           0       -0.839704   -3.036132    2.031889
     56          1           0       -1.262302   -4.045080    2.118734
     57          1           0       -0.016630   -2.942672    2.748141
     58          6           0       -0.299678   -2.792022    0.633774
     59          8           0        0.561695   -1.859521    0.430050
     60          7           0       -0.803995   -3.510653   -0.392465
     61          1           0       -0.588424   -3.238661   -1.349449
     62          1           0       -1.524976   -4.204811   -0.242670
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1844960      0.1012556      0.0868509
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3157.0277309308 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19980 LenP2D=   75221.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986    0.005128   -0.000750    0.000805 Ang=   0.60 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97463180     A.U. after   18 cycles
            NFock= 18  Conv=0.58D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19980 LenP2D=   75221.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000151023    0.000111038   -0.000062520
      3        6           0.000203518    0.000022912    0.000500132
      4        6          -0.000537861   -0.000023383   -0.001044817
      5        8           0.000281980    0.000255513    0.000336992
      6        8           0.000255424   -0.000023284   -0.000251750
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000018687    0.000041596    0.000049727
      9        6          -0.000115622    0.000158182   -0.000351835
     10        6          -0.000058208    0.000115111   -0.000154907
     11        7          -0.000165369   -0.000463395    0.000251656
     12        6           0.000148605    0.000527279   -0.000479038
     13        7          -0.000207030    0.000344194    0.000796936
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000277880    0.000468729   -0.000542542
     16        6          -0.000086051   -0.000383419    0.000598265
     17        6          -0.000108413   -0.000175701    0.000366691
     18        7           0.000219662   -0.000004471    0.000023711
     19        6          -0.000119778    0.000364810    0.000351116
     20        7           0.000268564   -0.000337916   -0.000837437
     21        1           0.000313516    0.000065228   -0.000025429
     22        1          -0.000057272    0.000047549    0.000036163
     23        1          -0.000001760   -0.000046877    0.000067652
     24        1           0.000026301    0.000037740    0.000077310
     25        1           0.000020063   -0.000023376    0.000014876
     26        1          -0.000018750   -0.000034143   -0.000000417
     27        1           0.000116485   -0.000011502    0.000003685
     28        1          -0.000012152   -0.000001838    0.000029849
     29        1           0.000014727    0.000007229   -0.000042842
     30        1           0.000022287    0.000008288   -0.000010059
     31        1          -0.000006489   -0.000006298    0.000069733
     32        1          -0.000037541    0.000042912   -0.000069713
     33        1           0.000014510    0.000108572    0.000041524
     34        1          -0.000025683   -0.000048312    0.000100743
     35        1          -0.000065959    0.000009092    0.000038124
     36        1           0.000053445    0.000084978    0.000069737
     37        1           0.000000935   -0.000071157    0.000034654
     38        1          -0.000026733    0.000051791   -0.000025580
     39        1          -0.000378189    0.000023394    0.000054879
     40        1           0.000060046   -0.000124306    0.000099551
     41        1           0.000119304   -0.000045985    0.000004564
     42        1          -0.000038529   -0.000067613   -0.000117084
     43        1           0.000005035    0.000057653   -0.000014315
     44        8          -0.001020501    0.000014557    0.000139297
     45        1           0.000612817   -0.000267700    0.000890044
     46        1           0.000654500   -0.000097812   -0.000509443
     47       29          -0.000567096   -0.000368238    0.000047487
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000040861   -0.000021330   -0.000031779
     50        1          -0.000005580   -0.000039666    0.000061699
     51        1           0.000015593   -0.000002411    0.000073886
     52        6          -0.000436560    0.000591428    0.000260331
     53        1          -0.000097811   -0.000279836   -0.000220760
     54        1           0.000104194   -0.000139297    0.000045991
     55        6           0.000463973    0.000344762   -0.000112765
     56        1          -0.000173589    0.000072491    0.000044187
     57        1           0.000090789   -0.000251548    0.000029813
     58        6          -0.000138907    0.000614511   -0.000112617
     59        8          -0.000013982   -0.000699310   -0.000373087
     60        7           0.000327192   -0.000393706   -0.000230323
     61        1          -0.000060905    0.000201953    0.000223525
     62        1           0.000055833    0.000014685    0.000010744
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001044817 RMS     0.000264520

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000741384 RMS     0.000153751
 Search for a local minimum.
 Step number   4 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4
 DE= -9.92D-05 DEPred=-9.93D-05 R= 9.99D-01
 TightC=F SS=  1.41D+00  RLast= 1.54D-01 DXNew= 8.4853D-01 4.6105D-01
 Trust test= 9.99D-01 RLast= 1.54D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  0  0
     Eigenvalues ---    0.00144   0.00230   0.00230   0.00232   0.00235
     Eigenvalues ---    0.00331   0.00342   0.00419   0.00722   0.00805
     Eigenvalues ---    0.00837   0.01087   0.01414   0.01416   0.01646
     Eigenvalues ---    0.01728   0.01782   0.01850   0.01861   0.01952
     Eigenvalues ---    0.01996   0.02023   0.02110   0.02165   0.02171
     Eigenvalues ---    0.02278   0.02286   0.02348   0.02454   0.02509
     Eigenvalues ---    0.02813   0.03118   0.03188   0.03414   0.03614
     Eigenvalues ---    0.04034   0.04086   0.04221   0.04496   0.04606
     Eigenvalues ---    0.04693   0.04759   0.04899   0.05187   0.05304
     Eigenvalues ---    0.05332   0.05339   0.05390   0.05410   0.05422
     Eigenvalues ---    0.05489   0.05495   0.05515   0.05527   0.05535
     Eigenvalues ---    0.05860   0.06240   0.07174   0.08283   0.08506
     Eigenvalues ---    0.08634   0.08743   0.08938   0.09153   0.09538
     Eigenvalues ---    0.10953   0.11067   0.11599   0.12126   0.12252
     Eigenvalues ---    0.12334   0.12417   0.12654   0.12716   0.12960
     Eigenvalues ---    0.13286   0.14685   0.14870   0.15929   0.15973
     Eigenvalues ---    0.15976   0.15996   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16016   0.16085   0.18195   0.19191
     Eigenvalues ---    0.19722   0.20968   0.21700   0.21888   0.22172
     Eigenvalues ---    0.22369   0.22725   0.22877   0.23028   0.23278
     Eigenvalues ---    0.23652   0.24416   0.24700   0.24777   0.25009
     Eigenvalues ---    0.26516   0.27026   0.27274   0.27544   0.27984
     Eigenvalues ---    0.28179   0.29215   0.30224   0.30815   0.31574
     Eigenvalues ---    0.31946   0.33712   0.33839   0.33875   0.33886
     Eigenvalues ---    0.33890   0.33905   0.33932   0.33934   0.33951
     Eigenvalues ---    0.33990   0.34008   0.34030   0.34044   0.34081
     Eigenvalues ---    0.34095   0.34106   0.34123   0.34126   0.34148
     Eigenvalues ---    0.34228   0.34285   0.34308   0.34346   0.34487
     Eigenvalues ---    0.35950   0.36206   0.36345   0.36437   0.38992
     Eigenvalues ---    0.39678   0.39962   0.42539   0.42739   0.44749
     Eigenvalues ---    0.44939   0.45448   0.45579   0.45650   0.45825
     Eigenvalues ---    0.48387   0.49695   0.49791   0.50633   0.54181
     Eigenvalues ---    0.54487   0.54992   0.70749   0.760281000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-2.58641366D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.03627    0.00050   -0.06161    0.02485
 Iteration  1 RMS(Cart)=  0.03436171 RMS(Int)=  0.00051861
 Iteration  2 RMS(Cart)=  0.00070188 RMS(Int)=  0.00001605
 New curvilinear step failed, DQL= 3.94D-06 SP=-5.11D-02.
 ITry= 1 IFail=1 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03100443 RMS(Int)=  0.00042079
 Iteration  2 RMS(Cart)=  0.00057036 RMS(Int)=  0.00001302
 New curvilinear step failed, DQL= 2.58D-06 SP=-4.82D-02.
 ITry= 2 IFail=1 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02764920 RMS(Int)=  0.00033315
 Iteration  2 RMS(Cart)=  0.00045241 RMS(Int)=  0.00001034
 New curvilinear step failed, DQL= 1.62D-06 SP=-4.67D-02.
 ITry= 3 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02429830 RMS(Int)=  0.00025573
 Iteration  2 RMS(Cart)=  0.00034815 RMS(Int)=  0.00000800
 New curvilinear step failed, DQL= 9.54D-07 SP=-4.12D-02.
 ITry= 4 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02095516 RMS(Int)=  0.00018853
 Iteration  2 RMS(Cart)=  0.00025750 RMS(Int)=  0.00000602
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000602
 ITry= 5 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12371   0.00030   0.00000   0.00000   0.00000  -8.12371
    Y1        0.52668   0.00018   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00006   0.00000   0.00000   0.00000   2.36301
    X7       -2.77126  -0.00019   0.00000   0.00000   0.00000  -2.77126
    Y7        8.60969   0.00015   0.00000   0.00000   0.00000   8.60969
    Z7        3.88836   0.00006   0.00000   0.00000   0.00000   3.88836
   X14       11.06382  -0.00009   0.00000   0.00000   0.00000  11.06382
   Y14        1.34068   0.00001   0.00000   0.00000   0.00000   1.34068
   Z14        3.96088   0.00011   0.00000   0.00000   0.00000   3.96088
   X48       -5.00629  -0.00003   0.00000   0.00000   0.00000  -5.00629
   Y48       -4.05067   0.00002   0.00000   0.00000   0.00000  -4.05067
   Z48        6.94882   0.00000   0.00000   0.00000   0.00000   6.94882
    R1        2.91787   0.00001  -0.00003  -0.00008  -0.00007   2.91781
    R2        2.07001   0.00031  -0.00004   0.00035   0.00017   2.07019
    R3        2.07114  -0.00002   0.00006   0.00113   0.00073   2.07187
    R4        2.07497   0.00002   0.00000   0.00010   0.00006   2.07503
    R5        2.93800   0.00006  -0.00004   0.00059   0.00032   2.93832
    R6        2.07448   0.00000   0.00000  -0.00008  -0.00005   2.07443
    R7        2.07471  -0.00002   0.00001   0.00004   0.00003   2.07474
    R8        2.85735   0.00004  -0.00004   0.00012   0.00004   2.85738
    R9        2.06735   0.00004   0.00000   0.00015   0.00009   2.06744
   R10        2.07214  -0.00008   0.00000  -0.00027  -0.00016   2.07198
   R11        2.37923   0.00020   0.00000   0.00048   0.00028   2.37951
   R12        2.57157   0.00034  -0.00003   0.00092   0.00052   2.57210
   R13        4.76250  -0.00005   0.00049  -0.00812  -0.00438   4.75813
   R14        1.96608  -0.00020   0.00005   0.00081   0.00054   1.96662
   R15        2.93899  -0.00010   0.00003  -0.00077  -0.00044   2.93855
   R16        2.07164   0.00002   0.00001   0.00014   0.00008   2.07172
   R17        2.07071  -0.00001   0.00000  -0.00006  -0.00003   2.07068
   R18        2.07585   0.00002   0.00000   0.00012   0.00007   2.07592
   R19        2.84324  -0.00017   0.00003  -0.00094  -0.00055   2.84269
   R20        2.06949  -0.00002   0.00000   0.00006   0.00004   2.06953
   R21        2.07814   0.00006   0.00000   0.00026   0.00016   2.07830
   R22        2.62151  -0.00009   0.00002  -0.00017  -0.00008   2.62143
   R23        2.65519  -0.00014  -0.00001  -0.00048  -0.00030   2.65489
   R24        2.65834   0.00021   0.00005   0.00106   0.00069   2.65902
   R25        2.04263  -0.00007   0.00000  -0.00017  -0.00010   2.04252
   R26        2.58325  -0.00029  -0.00002  -0.00099  -0.00062   2.58264
   R27        1.91311   0.00000   0.00000   0.00006   0.00004   1.91315
   R28        2.54037  -0.00001   0.00003   0.00046   0.00031   2.54068
   R29        2.03435  -0.00006  -0.00001  -0.00039  -0.00024   2.03411
   R30        3.81009   0.00074  -0.00006   0.00347   0.00201   3.81210
   R31        2.93279   0.00003   0.00000   0.00069   0.00042   2.93322
   R32        2.07354   0.00003   0.00001   0.00027   0.00017   2.07371
   R33        2.07181   0.00001   0.00000   0.00008   0.00005   2.07186
   R34        2.07146  -0.00004  -0.00001  -0.00027  -0.00017   2.07129
   R35        2.84026  -0.00022  -0.00008  -0.00132  -0.00088   2.83939
   R36        2.07117   0.00004  -0.00004  -0.00047  -0.00032   2.07085
   R37        2.07531   0.00002   0.00003   0.00049   0.00032   2.07563
   R38        2.61808   0.00011  -0.00002   0.00069   0.00039   2.61847
   R39        2.65084   0.00010  -0.00002  -0.00039  -0.00026   2.65058
   R40        2.64278   0.00050  -0.00005   0.00092   0.00050   2.64327
   R41        2.03612  -0.00005   0.00000  -0.00020  -0.00012   2.03600
   R42        2.58967   0.00004   0.00003   0.00050   0.00034   2.59001
   R43        1.91456   0.00001   0.00000   0.00008   0.00005   1.91461
   R44        2.53816  -0.00020   0.00000  -0.00036  -0.00021   2.53794
   R45        2.03737   0.00002  -0.00001  -0.00003  -0.00002   2.03734
   R46        3.73999   0.00033  -0.00017   0.00188   0.00096   3.74094
   R47        2.88569  -0.00048  -0.00017  -0.00674  -0.00422   2.88147
   R48        1.85748  -0.00002   0.00004   0.00018   0.00015   1.85762
   R49        3.54054  -0.00033   0.00018  -0.00140  -0.00067   3.53987
   R50        3.93913  -0.00026   0.00026   0.00044   0.00052   3.93964
   R51        2.07494   0.00004   0.00000   0.00017   0.00011   2.07505
   R52        2.07491   0.00004   0.00000   0.00019   0.00012   2.07503
   R53        2.07156   0.00000   0.00001   0.00010   0.00007   2.07162
   R54        2.91456   0.00010   0.00001   0.00073   0.00045   2.91501
   R55        2.07588  -0.00028   0.00008   0.00033   0.00028   2.07616
   R56        2.07061  -0.00010  -0.00011  -0.00167  -0.00112   2.06949
   R57        2.94534   0.00039  -0.00008   0.00106   0.00057   2.94591
   R58        2.07363   0.00000  -0.00002  -0.00037  -0.00024   2.07339
   R59        2.06940   0.00007   0.00003   0.00073   0.00047   2.06987
   R60        2.86961   0.00011   0.00000   0.00063   0.00038   2.86999
   R61        2.42962  -0.00058  -0.00003  -0.00158  -0.00099   2.42863
   R62        2.55213  -0.00003  -0.00004  -0.00035  -0.00025   2.55188
   R63        1.92369  -0.00017   0.00000  -0.00075  -0.00045   1.92324
   R64        1.91237  -0.00005   0.00000  -0.00015  -0.00009   1.91228
    A1        1.94650   0.00008   0.00007   0.00172   0.00110   1.94759
    A2        1.93068  -0.00005  -0.00001   0.00003   0.00001   1.93069
    A3        1.92617   0.00006  -0.00005  -0.00060  -0.00041   1.92576
    A4        1.89172   0.00002   0.00003   0.00072   0.00047   1.89218
    A5        1.88419  -0.00006   0.00003  -0.00007  -0.00001   1.88417
    A6        1.88267  -0.00006  -0.00007  -0.00190  -0.00121   1.88146
    A7        1.96849  -0.00016  -0.00007   0.00064   0.00032   1.96881
    A8        1.91639  -0.00006   0.00008  -0.00162  -0.00090   1.91549
    A9        1.92075   0.00009  -0.00002   0.00091   0.00053   1.92127
   A10        1.88933   0.00011   0.00006  -0.00005   0.00003   1.88936
   A11        1.89656   0.00005  -0.00007   0.00006  -0.00003   1.89653
   A12        1.86940  -0.00002   0.00002   0.00004   0.00004   1.86944
   A13        1.91071   0.00030  -0.00025   0.00010  -0.00019   1.91051
   A14        1.93306  -0.00015   0.00000  -0.00012  -0.00007   1.93299
   A15        1.91116   0.00003   0.00004  -0.00040  -0.00019   1.91097
   A16        1.90836  -0.00001   0.00000   0.00060   0.00036   1.90872
   A17        1.89882  -0.00022   0.00016  -0.00027  -0.00001   1.89881
   A18        1.90138   0.00005   0.00005   0.00008   0.00010   1.90148
   A19        2.15835   0.00011   0.00001  -0.00016  -0.00008   2.15826
   A20        2.00056  -0.00018   0.00007  -0.00030  -0.00011   2.00045
   A21        2.12258   0.00006  -0.00007   0.00025   0.00007   2.12265
   A22        1.75401  -0.00009   0.00009  -0.00082  -0.00041   1.75360
   A23        1.93048   0.00011  -0.00004   0.00589   0.00349   1.93397
   A24        1.93752   0.00005   0.00001   0.00055   0.00034   1.93786
   A25        1.91959  -0.00006  -0.00003  -0.00114  -0.00072   1.91887
   A26        1.95434  -0.00002   0.00000  -0.00021  -0.00013   1.95421
   A27        1.88846   0.00001   0.00000   0.00025   0.00015   1.88861
   A28        1.88726   0.00000   0.00001   0.00029   0.00018   1.88744
   A29        1.87431   0.00003   0.00002   0.00030   0.00019   1.87451
   A30        1.97971  -0.00042   0.00017  -0.00116  -0.00055   1.97915
   A31        1.91306   0.00012   0.00003   0.00146   0.00091   1.91397
   A32        1.90737   0.00009  -0.00007  -0.00061  -0.00043   1.90694
   A33        1.88361   0.00015  -0.00002   0.00093   0.00055   1.88416
   A34        1.91975   0.00013  -0.00010  -0.00104  -0.00072   1.91903
   A35        1.85619  -0.00006  -0.00001   0.00056   0.00032   1.85651
   A36        2.31053   0.00036   0.00000   0.00116   0.00070   2.31123
   A37        2.13773  -0.00035   0.00001  -0.00151  -0.00091   2.13682
   A38        1.83450  -0.00001   0.00000   0.00030   0.00019   1.83469
   A39        1.90423  -0.00007   0.00001  -0.00054  -0.00032   1.90391
   A40        2.25183  -0.00002  -0.00008  -0.00109  -0.00073   2.25110
   A41        2.12677   0.00010   0.00007   0.00170   0.00109   2.12786
   A42        1.90406   0.00016   0.00000   0.00044   0.00026   1.90432
   A43        2.18745  -0.00009   0.00001  -0.00014  -0.00007   2.18738
   A44        2.19167  -0.00007  -0.00001  -0.00031  -0.00019   2.19148
   A45        1.91108  -0.00002   0.00004  -0.00006   0.00000   1.91108
   A46        2.17052  -0.00001  -0.00004  -0.00051  -0.00035   2.17017
   A47        2.20152   0.00003   0.00001   0.00053   0.00033   2.20184
   A48        1.87078  -0.00005  -0.00005  -0.00016  -0.00014   1.87063
   A49        2.20136   0.00005   0.00010   0.00125   0.00085   2.20221
   A50        2.17059   0.00003   0.00001   0.00145   0.00086   2.17145
   A51        1.93991   0.00016  -0.00001   0.00118   0.00070   1.94061
   A52        1.93444  -0.00010  -0.00003  -0.00127  -0.00080   1.93364
   A53        1.92703   0.00004   0.00001   0.00041   0.00026   1.92729
   A54        1.89179   0.00000   0.00002   0.00075   0.00047   1.89227
   A55        1.88437  -0.00010  -0.00001  -0.00089  -0.00055   1.88382
   A56        1.88453  -0.00001   0.00002  -0.00020  -0.00010   1.88443
   A57        1.93790   0.00020  -0.00017  -0.00004  -0.00022   1.93768
   A58        1.91259   0.00000  -0.00006  -0.00124  -0.00080   1.91178
   A59        1.91524  -0.00010   0.00015   0.00144   0.00101   1.91625
   A60        1.91560  -0.00027  -0.00015  -0.00600  -0.00375   1.91185
   A61        1.92242   0.00008   0.00021   0.00470   0.00303   1.92545
   A62        1.85844   0.00009   0.00004   0.00116   0.00073   1.85917
   A63        2.28487   0.00033  -0.00017   0.00004  -0.00015   2.28473
   A64        2.16043  -0.00032   0.00012  -0.00055  -0.00021   2.16022
   A65        1.83293  -0.00001   0.00002   0.00002   0.00002   1.83296
   A66        1.90682  -0.00008   0.00001   0.00021   0.00014   1.90696
   A67        2.26490  -0.00006  -0.00002  -0.00099  -0.00062   2.26428
   A68        2.11133   0.00015   0.00001   0.00079   0.00048   2.11181
   A69        1.90462   0.00003  -0.00002  -0.00036  -0.00024   1.90438
   A70        2.18676   0.00010   0.00000   0.00073   0.00044   2.18720
   A71        2.19164  -0.00012   0.00002  -0.00036  -0.00020   2.19144
   A72        1.90399   0.00012   0.00000   0.00093   0.00056   1.90455
   A73        2.17412  -0.00007   0.00000  -0.00049  -0.00029   2.17383
   A74        2.20507  -0.00005   0.00000  -0.00045  -0.00027   2.20480
   A75        1.87629  -0.00005   0.00000  -0.00085  -0.00051   1.87577
   A76        2.15564  -0.00012  -0.00016  -0.00163  -0.00115   2.15450
   A77        2.24713   0.00016   0.00020   0.00248   0.00169   2.24882
   A78        1.66960   0.00070   0.00009   0.00746   0.00456   1.67416
   A79        2.27714  -0.00045   0.00010  -0.00557  -0.00325   2.27389
   A80        2.01065  -0.00039   0.00022   0.00177   0.00128   2.01194
   A81        1.93584  -0.00037  -0.00001  -0.00520  -0.00315   1.93269
   A82        1.70298   0.00019  -0.00011  -0.00014  -0.00022   1.70276
   A83        1.82189  -0.00012   0.00018   0.00235   0.00161   1.82350
   A84        2.04448   0.00003   0.00014   0.00437   0.00274   2.04722
   A85        2.60394  -0.00007  -0.00004  -0.00063  -0.00041   2.60353
   A86        1.61661  -0.00008  -0.00040  -0.00136  -0.00120   1.61541
   A87        1.67905   0.00005   0.00026  -0.00309  -0.00161   1.67745
   A88        1.88128  -0.00001   0.00000  -0.00028  -0.00017   1.88111
   A89        1.88132  -0.00002   0.00000  -0.00017  -0.00010   1.88122
   A90        1.94766  -0.00006  -0.00003  -0.00090  -0.00057   1.94709
   A91        1.88180  -0.00006  -0.00001  -0.00043  -0.00027   1.88152
   A92        1.94538   0.00007   0.00006   0.00142   0.00092   1.94630
   A93        1.92379   0.00009  -0.00002   0.00031   0.00017   1.92396
   A94        1.90783   0.00018   0.00003   0.00405   0.00246   1.91029
   A95        1.91309   0.00007  -0.00008  -0.00186  -0.00120   1.91189
   A96        1.99614  -0.00014   0.00021   0.00070   0.00065   1.99678
   A97        1.86372  -0.00004   0.00014   0.00210   0.00140   1.86513
   A98        1.88720  -0.00004  -0.00005  -0.00071  -0.00048   1.88672
   A99        1.89116  -0.00003  -0.00026  -0.00419  -0.00278   1.88838
   A100       1.92791  -0.00032  -0.00005  -0.00530  -0.00322   1.92469
   A101       1.92157   0.00010   0.00011   0.00434   0.00271   1.92429
   A102       1.88750   0.00040  -0.00031  -0.00016  -0.00043   1.88706
   A103       1.89248   0.00001   0.00000  -0.00165  -0.00099   1.89149
   A104       1.93653   0.00000   0.00012   0.00039   0.00036   1.93689
   A105       1.89778  -0.00019   0.00014   0.00258   0.00169   1.89947
   A106       2.09524  -0.00024  -0.00023  -0.00118  -0.00095   2.09429
   A107       2.07292   0.00041   0.00015   0.00279   0.00182   2.07474
   A108       2.11263  -0.00016   0.00012  -0.00113  -0.00056   2.11207
   A109       2.32072   0.00019   0.00053   0.00216   0.00181   2.32253
   A110       2.08645  -0.00025  -0.00001  -0.00226  -0.00137   2.08507
   A111       2.11596   0.00010   0.00003   0.00057   0.00037   2.11634
   A112       2.06383   0.00013   0.00003   0.00048   0.00032   2.06415
   A113       2.96646  -0.00044   0.00040  -0.01516  -0.00870   2.95776
   A114       3.12394   0.00047  -0.00018   0.00559   0.00317   3.12712
    D1        1.07417   0.00003  -0.00075   0.00608   0.00290   1.07707
    D2       -3.10039   0.00002  -0.00066   0.00530   0.00252  -3.09787
    D3       -1.04680   0.00001  -0.00061   0.00492   0.00234  -1.04446
    D4       -1.03264  -0.00002  -0.00084   0.00399   0.00156  -1.03108
    D5        1.07599  -0.00003  -0.00075   0.00321   0.00118   1.07717
    D6        3.12957  -0.00004  -0.00069   0.00283   0.00101   3.13058
    D7       -3.11477   0.00005  -0.00071   0.00672   0.00332  -3.11144
    D8       -1.00614   0.00004  -0.00062   0.00594   0.00294  -1.00320
    D9        1.04745   0.00003  -0.00056   0.00555   0.00277   1.05022
   D10       -0.99975  -0.00015   0.00122  -0.01091  -0.00533  -1.00508
   D11        1.10588  -0.00006   0.00105  -0.01017  -0.00505   1.10083
   D12       -3.08006  -0.00008   0.00115  -0.01040  -0.00509  -3.08515
   D13       -3.12375  -0.00004   0.00112  -0.00924  -0.00442  -3.12817
   D14       -1.01812   0.00005   0.00095  -0.00850  -0.00414  -1.02227
   D15        1.07912   0.00003   0.00105  -0.00873  -0.00418   1.07494
   D16        1.13487  -0.00010   0.00110  -0.00929  -0.00447   1.13039
   D17       -3.04269  -0.00001   0.00094  -0.00855  -0.00419  -3.04688
   D18       -0.94545  -0.00003   0.00104  -0.00878  -0.00423  -0.94968
   D19       -1.14889   0.00006  -0.00013  -0.00171  -0.00116  -1.15005
   D20        1.93080  -0.00025   0.00000  -0.00539  -0.00323   1.92756
   D21        3.01371   0.00006   0.00002  -0.00201  -0.00118   3.01253
   D22       -0.18979  -0.00025   0.00016  -0.00569  -0.00326  -0.19304
   D23        0.93903   0.00014  -0.00014  -0.00230  -0.00151   0.93752
   D24       -2.26447  -0.00017   0.00000  -0.00598  -0.00359  -2.26806
   D25       -3.06817  -0.00006  -0.00012  -0.00040  -0.00036  -3.06853
   D26        0.13951   0.00028  -0.00027   0.00355   0.00186   0.14138
   D27       -3.03929   0.00034  -0.00019   0.00782   0.00451  -3.03478
   D28        0.04180   0.00004  -0.00005   0.00421   0.00248   0.04428
   D29       -0.63069  -0.00012   0.00085  -0.01230  -0.00651  -0.63721
   D30       -0.51393  -0.00002   0.00052  -0.01055  -0.00581  -0.51973
   D31        1.69681  -0.00028   0.00117  -0.00832  -0.00383   1.69298
   D32       -1.01705  -0.00003  -0.00014  -0.00609  -0.00380  -1.02085
   D33        1.08943  -0.00003  -0.00003  -0.00463  -0.00282   1.08661
   D34        3.11727   0.00002  -0.00006  -0.00349  -0.00216   3.11511
   D35       -3.10651  -0.00003  -0.00013  -0.00601  -0.00374  -3.11024
   D36       -1.00002  -0.00003  -0.00002  -0.00455  -0.00276  -1.00278
   D37        1.02781   0.00002  -0.00005  -0.00340  -0.00210   1.02572
   D38        1.09415  -0.00001  -0.00013  -0.00549  -0.00341   1.09073
   D39       -3.08256  -0.00001  -0.00002  -0.00403  -0.00243  -3.08499
   D40       -1.05472   0.00004  -0.00005  -0.00288  -0.00177  -1.05649
   D41        2.07091   0.00004   0.00063   0.01481   0.00951   2.08042
   D42       -1.03426   0.00017   0.00002   0.01701   0.01022  -1.02403
   D43       -0.05212   0.00005   0.00050   0.01305   0.00833  -0.04379
   D44        3.12590   0.00018  -0.00011   0.01524   0.00904   3.13494
   D45       -2.07024  -0.00004   0.00058   0.01242   0.00803  -2.06221
   D46        1.10779   0.00009  -0.00004   0.01462   0.00873   1.11652
   D47       -3.09403   0.00011  -0.00029   0.00291   0.00146  -3.09257
   D48        0.07629   0.00003  -0.00027   0.00017  -0.00016   0.07613
   D49        0.01573  -0.00001   0.00024   0.00096   0.00082   0.01656
   D50       -3.09713  -0.00008   0.00027  -0.00178  -0.00080  -3.09793
   D51        3.10048   0.00004   0.00008  -0.00010   0.00001   3.10049
   D52       -0.03672  -0.00002   0.00029   0.00089   0.00082  -0.03590
   D53       -0.01324   0.00013  -0.00039   0.00155   0.00054  -0.01270
   D54        3.13274   0.00007  -0.00018   0.00254   0.00135   3.13409
   D55       -0.01272  -0.00011  -0.00001  -0.00315  -0.00191  -0.01462
   D56        2.83571   0.00000   0.00018   0.00604   0.00379   2.83950
   D57        3.10260  -0.00004  -0.00004  -0.00070  -0.00046   3.10215
   D58       -0.33216   0.00007   0.00016   0.00849   0.00524  -0.32692
   D59       -0.21254   0.00002   0.00025   0.00845   0.00532  -0.20722
   D60        0.00576  -0.00020   0.00040  -0.00363  -0.00178   0.00398
   D61       -3.12369  -0.00003   0.00016   0.00017   0.00026  -3.12343
   D62       -3.14024  -0.00015   0.00018  -0.00462  -0.00259   3.14035
   D63        0.01350   0.00002  -0.00006  -0.00082  -0.00055   0.01295
   D64        0.00417   0.00019  -0.00024   0.00413   0.00225   0.00642
   D65       -2.85074   0.00008  -0.00045  -0.00482  -0.00333  -2.85407
   D66        3.13334   0.00002   0.00001   0.00025   0.00016   3.13350
   D67        0.27844  -0.00010  -0.00020  -0.00870  -0.00542   0.27302
   D68       -3.05069  -0.00004  -0.00024  -0.00925  -0.00578  -3.05647
   D69        0.47100  -0.00001  -0.00025  -0.01054  -0.00658   0.46442
   D70       -1.35954  -0.00002  -0.00073  -0.01002  -0.00673  -1.36627
   D71       -0.25014   0.00008  -0.00002   0.00118   0.00070  -0.24943
   D72       -3.01163   0.00010  -0.00003  -0.00011  -0.00010  -3.01173
   D73        1.44102   0.00010  -0.00051   0.00042  -0.00025   1.44077
   D74       -1.05189  -0.00014  -0.00008  -0.00077  -0.00054  -1.05244
   D75        3.11228   0.00008   0.00026   0.00761   0.00483   3.11711
   D76        1.07749   0.00003   0.00017   0.00609   0.00382   1.08131
   D77        1.05314  -0.00009  -0.00008   0.00010  -0.00001   1.05313
   D78       -1.06587   0.00012   0.00026   0.00849   0.00536  -1.06051
   D79       -3.10066   0.00008   0.00017   0.00697   0.00435  -3.09631
   D80        3.14055  -0.00014  -0.00007  -0.00069  -0.00049   3.14007
   D81        1.02154   0.00007   0.00027   0.00769   0.00489   1.02642
   D82       -1.01326   0.00003   0.00018   0.00617   0.00388  -1.00938
   D83       -1.22910  -0.00008  -0.00096  -0.04215  -0.02625  -1.25534
   D84        1.78908  -0.00012  -0.00134  -0.04824  -0.03029   1.75879
   D85        0.88815  -0.00013  -0.00125  -0.04774  -0.02989   0.85826
   D86       -2.37686  -0.00017  -0.00163  -0.05384  -0.03393  -2.41079
   D87        2.92890  -0.00014  -0.00117  -0.04713  -0.02945   2.89945
   D88       -0.33611  -0.00018  -0.00155  -0.05323  -0.03349  -0.36960
   D89        3.02180  -0.00012  -0.00017  -0.00903  -0.00559   3.01621
   D90       -0.13770  -0.00009  -0.00036  -0.00879  -0.00563  -0.14333
   D91       -0.01365  -0.00006   0.00015  -0.00375  -0.00210  -0.01576
   D92        3.11003  -0.00004  -0.00004  -0.00351  -0.00214   3.10788
   D93       -3.03776   0.00014  -0.00020   0.00813   0.00468  -3.03308
   D94        0.12244   0.00004   0.00028   0.00736   0.00470   0.12713
   D95        0.00736   0.00014  -0.00051   0.00338   0.00152   0.00888
   D96       -3.11563   0.00004  -0.00003   0.00261   0.00153  -3.11409
   D97        0.01520  -0.00004   0.00026   0.00280   0.00195   0.01715
   D98       -3.03647   0.00003  -0.00009   0.00262   0.00150  -3.03497
   D99       -3.11034  -0.00006   0.00044   0.00260   0.00200  -3.10834
   D100       0.12118   0.00001   0.00008   0.00243   0.00154   0.12273
   D101       0.00187  -0.00016   0.00070  -0.00176  -0.00035   0.00152
   D102      -3.13575  -0.00009   0.00039  -0.00089  -0.00015  -3.13590
   D103       3.12480  -0.00006   0.00022  -0.00097  -0.00036   3.12443
   D104      -0.01282   0.00001  -0.00009  -0.00011  -0.00016  -0.01298
   D105      -0.01034   0.00012  -0.00059  -0.00062  -0.00096  -0.01130
   D106       3.03509   0.00003  -0.00024  -0.00072  -0.00068   3.03441
   D107       3.12719   0.00005  -0.00027  -0.00150  -0.00117   3.12602
   D108      -0.11056  -0.00004   0.00008  -0.00161  -0.00089  -0.11145
   D109       1.49378  -0.00001   0.00036   0.00051   0.00065   1.49443
   D110      -2.42566   0.00001   0.00051   0.00534   0.00371  -2.42195
   D111      -0.56264  -0.00006   0.00031  -0.00367  -0.00189  -0.56453
   D112      -1.53777   0.00008  -0.00005   0.00055   0.00027  -1.53750
   D113       0.82597   0.00011   0.00010   0.00538   0.00332   0.82930
   D114       2.68900   0.00004  -0.00010  -0.00364  -0.00228   2.68672
   D115       0.50084   0.00004  -0.00061   0.01095   0.00597   0.50682
   D116      -1.94489   0.00033  -0.00097   0.01067   0.00543  -1.93946
   D117      -1.43205   0.00002   0.00021   0.00384   0.00252  -1.42953
   D118       2.51068  -0.00007   0.00012  -0.00058  -0.00023   2.51045
   D119       0.66418   0.00004   0.00050   0.00804   0.00531   0.66948
   D120       0.71492   0.00020   0.00076   0.01282   0.00845   0.72337
   D121      -1.62553   0.00012   0.00067   0.00840   0.00570  -1.61983
   D122       2.81115   0.00022   0.00104   0.01702   0.01124   2.82238
   D123       1.99224  -0.00017   0.00244  -0.00315   0.00056   1.99280
   D124      -2.54754   0.00001   0.00213  -0.00344   0.00005  -2.54749
   D125       0.07818  -0.00007   0.00204  -0.00539  -0.00119   0.07699
   D126       3.11111   0.00002  -0.00025  -0.01687  -0.01037   3.10074
   D127       1.07391  -0.00008  -0.00040  -0.02067  -0.01279   1.06112
   D128      -1.05363   0.00000  -0.00015  -0.01429  -0.00872  -1.06234
   D129      -1.06765   0.00000  -0.00023  -0.01686  -0.01035  -1.07800
   D130      -3.10484  -0.00010  -0.00038  -0.02066  -0.01277  -3.11761
   D131       1.05080  -0.00002  -0.00013  -0.01428  -0.00870   1.04211
   D132       1.02129   0.00003  -0.00022  -0.01627  -0.00999   1.01130
   D133      -1.01591  -0.00008  -0.00037  -0.02007  -0.01241  -1.02832
   D134       3.13974   0.00001  -0.00012  -0.01370  -0.00833   3.13140
   D135       1.00271  -0.00006  -0.00050  -0.00607  -0.00414   0.99856
   D136      -1.08692   0.00005  -0.00053  -0.00344  -0.00260  -1.08952
   D137       3.12501  -0.00001  -0.00057  -0.00895  -0.00594   3.11906
   D138       3.13248   0.00004  -0.00035  -0.00092  -0.00090   3.13157
   D139       1.04285   0.00016  -0.00039   0.00171   0.00064   1.04349
   D140      -1.02841   0.00010  -0.00043  -0.00380  -0.00271  -1.03112
   D141      -1.13679  -0.00004  -0.00035  -0.00100  -0.00095  -1.13775
   D142       3.05677   0.00008  -0.00038   0.00163   0.00059   3.05736
   D143       0.98551   0.00002  -0.00042  -0.00388  -0.00275   0.98275
   D144       1.37817   0.00015  -0.00277  -0.04104  -0.02740   1.35077
   D145      -1.68986   0.00004  -0.00332  -0.04826  -0.03227  -1.72213
   D146      -2.78804   0.00001  -0.00295  -0.04745  -0.03143  -2.81947
   D147       0.42711  -0.00010  -0.00350  -0.05467  -0.03630   0.39081
   D148      -0.70815  -0.00009  -0.00280  -0.04762  -0.03137  -0.73953
   D149       2.50700  -0.00020  -0.00335  -0.05484  -0.03624   2.47075
   D150      -2.49432   0.00008   0.00141   0.00759   0.00599  -2.48833
   D151       0.57201   0.00022   0.00197   0.01514   0.01107   0.58308
   D152       2.93569  -0.00009   0.00061  -0.00489  -0.00233   2.93336
   D153      -0.00568   0.00004   0.00030   0.00212   0.00157  -0.00410
   D154      -0.13158  -0.00021   0.00007  -0.01218  -0.00723  -0.13882
   D155      -3.07295  -0.00007  -0.00024  -0.00517  -0.00334  -3.07628
         Item               Value     Threshold  Converged?
 Maximum Force            0.000736     0.000450     NO 
 RMS     Force            0.000154     0.000300     YES
 Maximum Displacement     0.100414     0.001800     NO 
 RMS     Displacement     0.020939     0.001200     NO 
 Predicted change in Energy=-6.646168D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.283625    0.279039    1.272937
      2          6           0       -5.245723    0.646585    0.122578
      3          6           0       -5.142595   -0.328555   -1.084136
      4          6           0       -3.720106   -0.347508   -1.596481
      5          8           0       -3.157069    0.644588   -2.129656
      6          8           0       -3.050645   -1.510355   -1.368033
      7          6           0       -1.496763    4.604860    1.973193
      8          6           0       -1.475230    4.367162    0.436603
      9          6           0       -0.507472    3.296951    0.011200
     10          6           0       -0.679549    2.086401   -0.643997
     11          7           0        0.867728    3.371131    0.288840
     12          6           0        1.478769    2.238507   -0.171143
     13          7           0        0.563573    1.434137   -0.739479
     14          6           0        5.873409    0.852747    1.981231
     15          6           0        5.922841   -0.481266    1.189231
     16          6           0        4.817276   -0.546501    0.173803
     17          6           0        3.450864   -0.715552    0.329786
     18          7           0        4.998141   -0.290244   -1.193306
     19          6           0        3.777470   -0.297076   -1.816513
     20          7           0        2.820648   -0.544926   -0.907244
     21          1           0       -3.236845    0.324974    0.953169
     22          1           0       -4.489534   -0.733373    1.639935
     23          1           0       -4.411446    0.973396    2.113924
     24          1           0       -6.281190    0.634520    0.486852
     25          1           0       -5.039329    1.665489   -0.230454
     26          1           0       -5.435929   -1.340860   -0.790665
     27          1           0       -5.803421    0.014330   -1.889076
     28          1           0       -1.757695    3.685243    2.509949
     29          1           0       -2.240659    5.369754    2.222674
     30          1           0       -0.525860    4.956116    2.348336
     31          1           0       -2.473734    4.074558    0.094962
     32          1           0       -1.237698    5.312170   -0.073367
     33          1           0       -1.581298    1.661735   -1.062037
     34          1           0        1.329393    4.139686    0.759088
     35          1           0        2.530678    2.032943   -0.071777
     36          1           0        5.986893    1.715430    1.312577
     37          1           0        4.921911    0.952338    2.516749
     38          1           0        6.682528    0.889365    2.719724
     39          1           0        5.832334   -1.323659    1.884255
     40          1           0        6.899286   -0.585750    0.697222
     41          1           0        2.883127   -0.956476    1.213208
     42          1           0        5.891149   -0.141638   -1.648243
     43          1           0        3.628595   -0.131861   -2.871442
     44          8           0       -0.656441   -1.030364   -2.119958
     45          1           0       -2.052592   -1.423863   -1.649896
     46          1           0       -0.955805   -0.381108   -2.794614
     47         29           0        0.854422   -0.522276   -1.136044
     48          6           0       -2.572395   -2.081320    3.717917
     49          1           0       -3.104760   -3.036205    3.820576
     50          1           0       -1.835882   -2.019061    4.529951
     51          1           0       -3.300453   -1.274716    3.863179
     52          6           0       -1.901792   -1.952034    2.334786
     53          1           0       -1.416073   -0.969889    2.254051
     54          1           0       -2.666207   -1.993752    1.551695
     55          6           0       -0.834131   -3.046759    2.031687
     56          1           0       -1.280338   -4.045834    2.112740
     57          1           0       -0.007572   -2.978686    2.747169
     58          6           0       -0.293250   -2.804725    0.633324
     59          8           0        0.563214   -1.868592    0.428852
     60          7           0       -0.786741   -3.532301   -0.391699
     61          1           0       -0.571478   -3.259750   -1.348340
     62          1           0       -1.502251   -4.232096   -0.242240
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1842463      0.1015008      0.0869198
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3157.5035401278 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19982 LenP2D=   75230.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001254   -0.000562   -0.000898 Ang=   0.19 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97469162     A.U. after   17 cycles
            NFock= 17  Conv=0.68D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19982 LenP2D=   75230.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000152531   -0.000029573   -0.000074451
      3        6           0.000185711    0.000027971    0.000483187
      4        6           0.000072130   -0.000274355   -0.000853407
      5        8           0.000049842    0.000144738    0.000285405
      6        8          -0.000119699   -0.000166976    0.000055572
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000097417    0.000189617   -0.000068612
      9        6          -0.000071395   -0.000007258   -0.000329708
     10        6           0.000141968    0.000069996    0.000119375
     11        7          -0.000073634   -0.000193665    0.000261555
     12        6           0.000016448    0.000117531   -0.000363629
     13        7          -0.000270936    0.000396583    0.000427845
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000203389    0.000249989   -0.000269668
     16        6          -0.000288381   -0.000416424    0.000393818
     17        6           0.000091640    0.000000676    0.000355910
     18        7          -0.000009826    0.000154598   -0.000138162
     19        6          -0.000033887    0.000429636    0.000184567
     20        7           0.000446181   -0.000540352   -0.000588309
     21        1           0.000209530    0.000046662   -0.000056567
     22        1           0.000036586    0.000146105   -0.000087767
     23        1           0.000039640   -0.000000003    0.000053684
     24        1          -0.000011820    0.000036653    0.000028185
     25        1           0.000019635   -0.000019759    0.000026617
     26        1           0.000010950    0.000004618   -0.000006056
     27        1           0.000083679    0.000011356   -0.000037637
     28        1           0.000011405    0.000020969    0.000022934
     29        1           0.000033220    0.000002934    0.000046085
     30        1          -0.000019395    0.000031955    0.000015916
     31        1           0.000017381    0.000019531    0.000107141
     32        1          -0.000123437    0.000033080   -0.000064588
     33        1           0.000096207   -0.000003382   -0.000053474
     34        1          -0.000039444   -0.000049122    0.000046862
     35        1           0.000031834   -0.000063490    0.000013780
     36        1           0.000012875    0.000044879    0.000077977
     37        1           0.000000137   -0.000027572    0.000006213
     38        1           0.000040116    0.000017597    0.000007686
     39        1          -0.000131492   -0.000029603    0.000176701
     40        1          -0.000157137   -0.000074118    0.000046693
     41        1           0.000048528    0.000024769    0.000044759
     42        1          -0.000064178   -0.000043985   -0.000086142
     43        1           0.000009676    0.000066489   -0.000031838
     44        8          -0.000797273   -0.000157753    0.000002345
     45        1           0.000400060    0.000274183    0.000487095
     46        1           0.000563476   -0.000125944   -0.000281189
     47       29          -0.000423501   -0.000137511    0.000120400
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000000363    0.000005465   -0.000022573
     50        1           0.000026407   -0.000006928   -0.000004628
     51        1           0.000006781   -0.000021256    0.000012281
     52        6           0.000032444    0.000540851    0.000456326
     53        1          -0.000238029   -0.000321547   -0.000092221
     54        1          -0.000146745    0.000053215   -0.000182324
     55        6           0.000023874    0.000248133   -0.000132656
     56        1          -0.000007932   -0.000135415   -0.000033428
     57        1           0.000010189   -0.000017203   -0.000058642
     58        6           0.000154253    0.000087930    0.000387892
     59        8           0.000158329   -0.000136062   -0.000422352
     60        7          -0.000219753   -0.000202127   -0.000238704
     61        1           0.000040814    0.000126066   -0.000020640
     62        1           0.000021966   -0.000007657    0.000031965
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000853407 RMS     0.000199352

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000519700 RMS     0.000123000
 Search for a local minimum.
 Step number   5 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -5.98D-05 DEPred=-6.65D-05 R= 9.00D-01
 TightC=F SS=  1.41D+00  RLast= 1.25D-01 DXNew= 8.4853D-01 3.7362D-01
 Trust test= 9.00D-01 RLast= 1.25D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  1  0  0
     Eigenvalues ---    0.00119   0.00229   0.00230   0.00232   0.00235
     Eigenvalues ---    0.00290   0.00346   0.00423   0.00721   0.00791
     Eigenvalues ---    0.00835   0.01191   0.01408   0.01422   0.01647
     Eigenvalues ---    0.01729   0.01798   0.01857   0.01863   0.01947
     Eigenvalues ---    0.02007   0.02019   0.02111   0.02157   0.02249
     Eigenvalues ---    0.02280   0.02284   0.02362   0.02452   0.02529
     Eigenvalues ---    0.02807   0.03073   0.03198   0.03433   0.03611
     Eigenvalues ---    0.04054   0.04091   0.04361   0.04512   0.04603
     Eigenvalues ---    0.04696   0.04796   0.04900   0.05192   0.05304
     Eigenvalues ---    0.05331   0.05337   0.05386   0.05413   0.05419
     Eigenvalues ---    0.05486   0.05514   0.05516   0.05538   0.05588
     Eigenvalues ---    0.05843   0.06378   0.07148   0.08287   0.08528
     Eigenvalues ---    0.08634   0.08796   0.08928   0.09153   0.09535
     Eigenvalues ---    0.10734   0.11022   0.11595   0.12136   0.12263
     Eigenvalues ---    0.12342   0.12423   0.12646   0.12724   0.12966
     Eigenvalues ---    0.13655   0.14712   0.14877   0.15888   0.15969
     Eigenvalues ---    0.15988   0.15996   0.15997   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16016   0.16069   0.16122   0.18359   0.19159
     Eigenvalues ---    0.19735   0.20933   0.21714   0.21921   0.22145
     Eigenvalues ---    0.22379   0.22745   0.22926   0.23064   0.23305
     Eigenvalues ---    0.23826   0.24311   0.24627   0.24830   0.25225
     Eigenvalues ---    0.26595   0.27078   0.27277   0.27546   0.27985
     Eigenvalues ---    0.28330   0.29344   0.30316   0.30814   0.31642
     Eigenvalues ---    0.31990   0.33713   0.33839   0.33882   0.33887
     Eigenvalues ---    0.33889   0.33904   0.33933   0.33934   0.33961
     Eigenvalues ---    0.33994   0.34022   0.34035   0.34064   0.34082
     Eigenvalues ---    0.34095   0.34103   0.34122   0.34125   0.34149
     Eigenvalues ---    0.34227   0.34286   0.34311   0.34348   0.35374
     Eigenvalues ---    0.35949   0.36210   0.36352   0.36498   0.39038
     Eigenvalues ---    0.39919   0.40317   0.42533   0.42738   0.44806
     Eigenvalues ---    0.44970   0.45450   0.45580   0.45650   0.46006
     Eigenvalues ---    0.48409   0.49703   0.49994   0.51071   0.54285
     Eigenvalues ---    0.54476   0.55483   0.71089   0.760111000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2    1
 RFO step:  Lambda=-1.40794341D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.65691   -0.54682   -0.12155    0.02952   -0.01806
 Iteration  1 RMS(Cart)=  0.03402518 RMS(Int)=  0.00040730
 Iteration  2 RMS(Cart)=  0.00063323 RMS(Int)=  0.00002363
 New curvilinear step failed, DQL= 2.32D-06 SP=-1.36D-01.
 ITry= 1 IFail=1 DXMaxC= 1.50D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03212194 RMS(Int)=  0.00037133
 Iteration  2 RMS(Cart)=  0.00057055 RMS(Int)=  0.00002176
 New curvilinear step failed, DQL= 1.92D-06 SP=-1.40D-01.
 ITry= 2 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03023517 RMS(Int)=  0.00033734
 Iteration  2 RMS(Cart)=  0.00051166 RMS(Int)=  0.00002000
 New curvilinear step failed, DQL= 1.58D-06 SP=-1.44D-01.
 ITry= 3 IFail=1 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02836822 RMS(Int)=  0.00030532
 Iteration  2 RMS(Cart)=  0.00045655 RMS(Int)=  0.00001836
 New curvilinear step failed, DQL= 1.30D-06 SP=-1.48D-01.
 ITry= 4 IFail=1 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02652535 RMS(Int)=  0.00027527
 Iteration  2 RMS(Cart)=  0.00040519 RMS(Int)=  0.00001685
 New curvilinear step failed, DQL= 1.06D-06 SP=-1.53D-01.
 ITry= 5 IFail=1 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02471199 RMS(Int)=  0.00024718
 Iteration  2 RMS(Cart)=  0.00035757 RMS(Int)=  0.00001545
 New curvilinear step failed, DQL= 8.57D-07 SP=-1.60D-01.
 ITry= 6 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02293522 RMS(Int)=  0.00022104
 Iteration  2 RMS(Cart)=  0.00031366 RMS(Int)=  0.00001418
 New curvilinear step failed, DQL= 6.94D-07 SP=-1.63D-01.
 ITry= 7 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02120425 RMS(Int)=  0.00019683
 Iteration  2 RMS(Cart)=  0.00027345 RMS(Int)=  0.00001302
 New curvilinear step failed, DQL= 6.42D-07 SP=-1.47D-01.
 ITry= 8 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01953131 RMS(Int)=  0.00017454
 Iteration  2 RMS(Cart)=  0.00023695 RMS(Int)=  0.00001199
 New curvilinear step failed, DQL= 7.26D-07 SP=-1.09D-01.
 ITry= 9 IFail=1 DXMaxC= 9.78D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01793271 RMS(Int)=  0.00015417
 Iteration  2 RMS(Cart)=  0.00020417 RMS(Int)=  0.00001109
 New curvilinear step failed, DQL= 8.92D-07 SP=-7.32D-02.
 ITry=10 IFail=1 DXMaxC= 9.13D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00680782 RMS(Int)=  0.00810475 XScale=  5.00055816
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00680760 RMS(Int)=  0.00607990 XScale=  2.50049109
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00680693 RMS(Int)=  0.00405677 XScale=  1.66707084
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00680583 RMS(Int)=  0.00203739 XScale=  1.25027627
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00680509 RMS(Int)=  0.00014832 XScale=  0.99998464
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00022858 RMS(Int)=  0.00002259 XScale=  0.99967429
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000216 RMS(Int)=  0.00002245 XScale=  0.99973918
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000260 RMS(Int)=  0.00000287 XScale=  5.07901485
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12371   0.00031   0.00000   0.00000  -0.00001  -8.12372
    Y1        0.52668   0.00020   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00008   0.00000   0.00000   0.00000   2.36301
    X7       -2.77126  -0.00002   0.00000   0.00000  -0.00003  -2.77129
    Y7        8.60969   0.00018   0.00000   0.00000   0.00003   8.60972
    Z7        3.88836   0.00008   0.00000   0.00000   0.00000   3.88836
   X14       11.06382  -0.00009   0.00000   0.00000   0.00002  11.06383
   Y14        1.34068  -0.00003   0.00000   0.00000  -0.00002   1.34066
   Z14        3.96088   0.00014   0.00000   0.00000   0.00000   3.96089
   X48       -5.00629  -0.00015   0.00000   0.00000   0.00002  -5.00627
   Y48       -4.05067   0.00006   0.00000   0.00000  -0.00001  -4.05068
   Z48        6.94882   0.00005   0.00000   0.00000   0.00000   6.94882
    R1        2.91781  -0.00002  -0.00003  -0.00005  -0.00008   2.91773
    R2        2.07019   0.00022   0.00006   0.00042   0.00048   2.07067
    R3        2.07187  -0.00017   0.00063  -0.00017   0.00046   2.07233
    R4        2.07503   0.00004   0.00004   0.00015   0.00019   2.07522
    R5        2.93832  -0.00003   0.00025   0.00009   0.00034   2.93866
    R6        2.07443   0.00002  -0.00004   0.00006   0.00001   2.07444
    R7        2.07474  -0.00002   0.00003  -0.00002   0.00001   2.07475
    R8        2.85738   0.00002   0.00004   0.00011   0.00014   2.85752
    R9        2.06744  -0.00001   0.00006  -0.00004   0.00002   2.06747
   R10        2.07198  -0.00002  -0.00011  -0.00003  -0.00014   2.07184
   R11        2.37951   0.00011   0.00025   0.00025   0.00050   2.38001
   R12        2.57210  -0.00009   0.00034  -0.00053  -0.00018   2.57191
   R13        4.75813   0.00000  -0.00180   0.00702   0.00521   4.76333
   R14        1.96662  -0.00013   0.00038   0.00002   0.00039   1.96701
   R15        2.93855  -0.00001  -0.00035  -0.00018  -0.00054   2.93802
   R16        2.07172  -0.00001   0.00006  -0.00001   0.00005   2.07177
   R17        2.07068  -0.00001  -0.00002  -0.00003  -0.00005   2.07063
   R18        2.07592   0.00000   0.00006   0.00001   0.00007   2.07599
   R19        2.84269   0.00006  -0.00044   0.00022  -0.00026   2.84242
   R20        2.06953  -0.00006   0.00004  -0.00018  -0.00014   2.06939
   R21        2.07830   0.00003   0.00012   0.00012   0.00023   2.07853
   R22        2.62143  -0.00010  -0.00005  -0.00022  -0.00027   2.62116
   R23        2.65489   0.00001  -0.00023   0.00003  -0.00022   2.65467
   R24        2.65902  -0.00016   0.00052  -0.00034   0.00017   2.65919
   R25        2.04252  -0.00006  -0.00007  -0.00021  -0.00028   2.04224
   R26        2.58264  -0.00002  -0.00048  -0.00013  -0.00065   2.58199
   R27        1.91315  -0.00003   0.00003  -0.00007  -0.00004   1.91311
   R28        2.54068  -0.00016   0.00027  -0.00016   0.00010   2.54078
   R29        2.03411   0.00005  -0.00019   0.00011  -0.00008   2.03403
   R30        3.81210   0.00037   0.00121   0.00232   0.00349   3.81559
   R31        2.93322   0.00002   0.00035   0.00032   0.00070   2.93391
   R32        2.07371  -0.00001   0.00013   0.00003   0.00016   2.07387
   R33        2.07186   0.00000   0.00003   0.00003   0.00006   2.07192
   R34        2.07129   0.00003  -0.00013   0.00008  -0.00005   2.07124
   R35        2.83939  -0.00001  -0.00063  -0.00039  -0.00104   2.83835
   R36        2.07085   0.00015  -0.00028   0.00029   0.00001   2.07086
   R37        2.07563  -0.00015   0.00027  -0.00043  -0.00017   2.07547
   R38        2.61847  -0.00014   0.00034  -0.00044  -0.00011   2.61837
   R39        2.65058   0.00028  -0.00024   0.00063   0.00039   2.65097
   R40        2.64327   0.00041   0.00034   0.00089   0.00121   2.64449
   R41        2.03600   0.00000  -0.00009   0.00003  -0.00006   2.03594
   R42        2.59001  -0.00014   0.00027  -0.00018   0.00010   2.59010
   R43        1.91461  -0.00003   0.00004  -0.00005  -0.00001   1.91461
   R44        2.53794  -0.00017  -0.00015  -0.00038  -0.00053   2.53741
   R45        2.03734   0.00004  -0.00003   0.00011   0.00008   2.03742
   R46        3.74094   0.00027   0.00072   0.00137   0.00207   3.74301
   R47        2.88147  -0.00039  -0.00346  -0.00604  -0.00951   2.87196
   R48        1.85762  -0.00013   0.00015  -0.00010   0.00005   1.85768
   R49        3.53987  -0.00020  -0.00051  -0.00015  -0.00067   3.53920
   R50        3.93964  -0.00038   0.00049  -0.00256  -0.00207   3.93758
   R51        2.07505  -0.00001   0.00008  -0.00002   0.00006   2.07511
   R52        2.07503   0.00001   0.00009   0.00006   0.00015   2.07518
   R53        2.07162  -0.00002   0.00005   0.00001   0.00006   2.07168
   R54        2.91501  -0.00013   0.00036  -0.00088  -0.00051   2.91449
   R55        2.07616  -0.00039   0.00028  -0.00085  -0.00056   2.07560
   R56        2.06949   0.00023  -0.00087   0.00019  -0.00068   2.06881
   R57        2.94591   0.00027   0.00042   0.00054   0.00098   2.94688
   R58        2.07339   0.00012  -0.00021   0.00035   0.00014   2.07353
   R59        2.06987  -0.00003   0.00037   0.00008   0.00045   2.07032
   R60        2.86999  -0.00010   0.00031  -0.00067  -0.00035   2.86964
   R61        2.42863  -0.00010  -0.00077  -0.00032  -0.00107   2.42756
   R62        2.55188   0.00028  -0.00018   0.00046   0.00028   2.55216
   R63        1.92324   0.00006  -0.00036   0.00021  -0.00016   1.92308
   R64        1.91228  -0.00001  -0.00007  -0.00003  -0.00009   1.91218
    A1        1.94759  -0.00002   0.00081  -0.00006   0.00075   1.94834
    A2        1.93069  -0.00004   0.00007  -0.00019  -0.00012   1.93057
    A3        1.92576   0.00009  -0.00034   0.00046   0.00012   1.92588
    A4        1.89218   0.00002   0.00032   0.00014   0.00046   1.89265
    A5        1.88417  -0.00004   0.00000  -0.00017  -0.00018   1.88400
    A6        1.88146  -0.00001  -0.00091  -0.00019  -0.00110   1.88036
    A7        1.96881  -0.00013   0.00034   0.00024   0.00057   1.96938
    A8        1.91549   0.00002  -0.00069   0.00016  -0.00053   1.91496
    A9        1.92127   0.00002   0.00042  -0.00037   0.00005   1.92132
   A10        1.88936   0.00005  -0.00007   0.00024   0.00017   1.88953
   A11        1.89653   0.00006  -0.00003  -0.00018  -0.00021   1.89632
   A12        1.86944  -0.00002   0.00003  -0.00009  -0.00007   1.86938
   A13        1.91051   0.00032  -0.00022   0.00132   0.00107   1.91159
   A14        1.93299  -0.00011  -0.00011  -0.00006  -0.00016   1.93283
   A15        1.91097  -0.00002  -0.00013  -0.00045  -0.00057   1.91040
   A16        1.90872  -0.00008   0.00021  -0.00024  -0.00003   1.90869
   A17        1.89881  -0.00017   0.00019  -0.00073  -0.00053   1.89827
   A18        1.90148   0.00006   0.00007   0.00014   0.00020   1.90169
   A19        2.15826   0.00006   0.00003   0.00023   0.00024   2.15850
   A20        2.00045  -0.00028  -0.00004  -0.00080  -0.00086   1.99959
   A21        2.12265   0.00021   0.00007   0.00011   0.00018   2.12283
   A22        1.75360  -0.00012  -0.00007  -0.00024  -0.00033   1.75327
   A23        1.93397  -0.00023   0.00244  -0.00337  -0.00093   1.93304
   A24        1.93786   0.00003   0.00024   0.00038   0.00061   1.93847
   A25        1.91887   0.00006  -0.00057   0.00034  -0.00023   1.91864
   A26        1.95421   0.00001  -0.00009   0.00002  -0.00008   1.95413
   A27        1.88861  -0.00003   0.00012  -0.00009   0.00003   1.88864
   A28        1.88744  -0.00002   0.00015  -0.00010   0.00005   1.88749
   A29        1.87451  -0.00005   0.00017  -0.00058  -0.00041   1.87409
   A30        1.97915  -0.00033  -0.00035  -0.00106  -0.00150   1.97765
   A31        1.91397   0.00002   0.00075  -0.00067   0.00010   1.91407
   A32        1.90694   0.00011  -0.00038   0.00072   0.00036   1.90730
   A33        1.88416   0.00012   0.00041   0.00003   0.00046   1.88462
   A34        1.91903   0.00016  -0.00064   0.00131   0.00071   1.91974
   A35        1.85651  -0.00007   0.00027  -0.00030  -0.00005   1.85646
   A36        2.31123   0.00020   0.00050   0.00063   0.00116   2.31239
   A37        2.13682  -0.00012  -0.00068  -0.00053  -0.00127   2.13555
   A38        1.83469  -0.00009   0.00019  -0.00021   0.00000   1.83468
   A39        1.90391   0.00005  -0.00027   0.00018  -0.00012   1.90379
   A40        2.25110   0.00015  -0.00052   0.00069   0.00020   2.25130
   A41        2.12786  -0.00020   0.00081  -0.00088  -0.00006   2.12780
   A42        1.90432   0.00004   0.00015   0.00016   0.00031   1.90463
   A43        2.18738  -0.00003  -0.00002  -0.00013  -0.00015   2.18723
   A44        2.19148   0.00000  -0.00013  -0.00003  -0.00016   2.19131
   A45        1.91108  -0.00006   0.00003  -0.00016  -0.00013   1.91094
   A46        2.17017   0.00008  -0.00030   0.00030   0.00000   2.17017
   A47        2.20184  -0.00001   0.00026  -0.00016   0.00010   2.20194
   A48        1.87063   0.00006  -0.00012   0.00009  -0.00001   1.87062
   A49        2.20221  -0.00007   0.00063   0.00100   0.00163   2.20384
   A50        2.17145   0.00001   0.00065   0.00016   0.00074   2.17219
   A51        1.94061   0.00014   0.00048   0.00111   0.00160   1.94220
   A52        1.93364  -0.00005  -0.00061  -0.00061  -0.00122   1.93242
   A53        1.92729  -0.00001   0.00022  -0.00017   0.00004   1.92733
   A54        1.89227  -0.00002   0.00036   0.00016   0.00052   1.89279
   A55        1.88382  -0.00006  -0.00040  -0.00055  -0.00095   1.88287
   A56        1.88443   0.00001  -0.00006   0.00004  -0.00002   1.88441
   A57        1.93768   0.00022  -0.00015   0.00040   0.00019   1.93787
   A58        1.91178  -0.00007  -0.00057  -0.00074  -0.00131   1.91048
   A59        1.91625  -0.00006   0.00072   0.00043   0.00116   1.91742
   A60        1.91185  -0.00006  -0.00284  -0.00103  -0.00386   1.90799
   A61        1.92545  -0.00009   0.00231   0.00043   0.00276   1.92821
   A62        1.85917   0.00006   0.00052   0.00050   0.00102   1.86020
   A63        2.28473   0.00029  -0.00013   0.00021   0.00004   2.28477
   A64        2.16022  -0.00028  -0.00012  -0.00086  -0.00099   2.15923
   A65        1.83296  -0.00002   0.00002  -0.00005  -0.00004   1.83292
   A66        1.90696  -0.00013   0.00013  -0.00028  -0.00015   1.90681
   A67        2.26428   0.00000  -0.00046  -0.00046  -0.00092   2.26336
   A68        2.11181   0.00013   0.00033   0.00070   0.00103   2.11284
   A69        1.90438   0.00009  -0.00020   0.00033   0.00012   1.90451
   A70        2.18720   0.00005   0.00031   0.00049   0.00079   2.18799
   A71        2.19144  -0.00014  -0.00011  -0.00084  -0.00095   2.19049
   A72        1.90455  -0.00004   0.00047  -0.00034   0.00012   1.90467
   A73        2.17383   0.00000  -0.00023   0.00003  -0.00020   2.17364
   A74        2.20480   0.00004  -0.00024   0.00030   0.00007   2.20487
   A75        1.87577   0.00011  -0.00044   0.00044   0.00000   1.87577
   A76        2.15450  -0.00014  -0.00078  -0.00210  -0.00290   2.15160
   A77        2.24882   0.00002   0.00127   0.00120   0.00248   2.25131
   A78        1.67416   0.00047   0.00328   0.00395   0.00725   1.68141
   A79        2.27389  -0.00042  -0.00228  -0.00663  -0.00897   2.26492
   A80        2.01194  -0.00015   0.00143   0.00255   0.00402   2.01595
   A81        1.93269  -0.00036  -0.00244  -0.00337  -0.00584   1.92685
   A82        1.70276  -0.00004  -0.00034  -0.00146  -0.00191   1.70084
   A83        1.82350   0.00013   0.00152   0.00199   0.00359   1.82709
   A84        2.04722  -0.00002   0.00220   0.00293   0.00508   2.05229
   A85        2.60353  -0.00007  -0.00046   0.00133   0.00092   2.60445
   A86        1.61541   0.00011  -0.00053  -0.00114  -0.00160   1.61381
   A87        1.67745  -0.00014  -0.00164  -0.00276  -0.00447   1.67298
   A88        1.88111   0.00002  -0.00013   0.00009  -0.00004   1.88107
   A89        1.88122   0.00000  -0.00007   0.00004  -0.00003   1.88119
   A90        1.94709  -0.00003  -0.00042  -0.00045  -0.00087   1.94623
   A91        1.88152   0.00000  -0.00021   0.00011  -0.00010   1.88143
   A92        1.94630  -0.00003   0.00071   0.00012   0.00084   1.94714
   A93        1.92396   0.00004   0.00009   0.00010   0.00019   1.92414
   A94        1.91029   0.00012   0.00189   0.00123   0.00311   1.91340
   A95        1.91189   0.00014  -0.00105  -0.00012  -0.00119   1.91070
   A96        1.99678  -0.00038   0.00054  -0.00078  -0.00021   1.99657
   A97        1.86513  -0.00011   0.00114   0.00019   0.00134   1.86647
   A98        1.88672   0.00012  -0.00039   0.00054   0.00014   1.88686
   A99        1.88838   0.00012  -0.00210  -0.00101  -0.00313   1.88525
   A100       1.92469  -0.00009  -0.00252  -0.00038  -0.00290   1.92179
   A101       1.92429  -0.00011   0.00214   0.00079   0.00295   1.92723
   A102       1.88706   0.00052  -0.00044   0.00066   0.00018   1.88724
   A103       1.89149   0.00006  -0.00075  -0.00049  -0.00124   1.89025
   A104       1.93689  -0.00016   0.00024  -0.00026  -0.00002   1.93687
   A105       1.89947  -0.00023   0.00143  -0.00031   0.00113   1.90059
   A106       2.09429  -0.00018  -0.00056  -0.00100  -0.00153   2.09276
   A107       2.07474   0.00017   0.00129   0.00089   0.00216   2.07689
   A108       2.11207   0.00001  -0.00057  -0.00002  -0.00061   2.11146
   A109       2.32253  -0.00010   0.00098   0.00053   0.00142   2.32395
   A110       2.08507  -0.00013  -0.00099  -0.00098  -0.00197   2.08310
   A111       2.11634   0.00003   0.00026   0.00035   0.00061   2.11695
   A112       2.06415   0.00009   0.00018   0.00081   0.00099   2.06514
   A113       2.95776   0.00005  -0.00555   0.00780   0.00223   2.96000
   A114       3.12712   0.00030  -0.00119   0.00678   0.00556   3.13268
    D1        1.07707   0.00001   0.00295   0.00418   0.00713   1.08419
    D2       -3.09787   0.00001   0.00259   0.00475   0.00735  -3.09052
    D3       -1.04446   0.00001   0.00246   0.00451   0.00697  -1.03748
    D4       -1.03108   0.00003   0.00194   0.00417   0.00611  -1.02497
    D5        1.07717   0.00003   0.00159   0.00475   0.00634   1.08350
    D6        3.13058   0.00002   0.00145   0.00451   0.00596   3.13654
    D7       -3.11144   0.00001   0.00325   0.00423   0.00748  -3.10397
    D8       -1.00320   0.00000   0.00289   0.00481   0.00770  -0.99550
    D9        1.05022   0.00000   0.00275   0.00457   0.00732   1.05754
   D10       -1.00508  -0.00003  -0.00310   0.00437   0.00128  -1.00380
   D11        1.10083   0.00001  -0.00304   0.00488   0.00184   1.10267
   D12       -3.08515   0.00000  -0.00311   0.00473   0.00163  -3.08352
   D13       -3.12817  -0.00001  -0.00239   0.00385   0.00146  -3.12671
   D14       -1.02227   0.00003  -0.00233   0.00437   0.00203  -1.02024
   D15        1.07494   0.00002  -0.00240   0.00422   0.00182   1.07675
   D16        1.13039  -0.00005  -0.00236   0.00393   0.00157   1.13196
   D17       -3.04688   0.00000  -0.00231   0.00444   0.00213  -3.04475
   D18       -0.94968  -0.00002  -0.00238   0.00430   0.00192  -0.94776
   D19       -1.15005   0.00007  -0.00231   0.00630   0.00401  -1.14604
   D20        1.92756  -0.00014  -0.00152  -0.00178  -0.00331   1.92425
   D21        3.01253   0.00004  -0.00217   0.00570   0.00354   3.01607
   D22       -0.19304  -0.00016  -0.00139  -0.00239  -0.00377  -0.19682
   D23        0.93752   0.00012  -0.00248   0.00610   0.00363   0.94114
   D24       -2.26806  -0.00008  -0.00170  -0.00198  -0.00369  -2.27175
   D25       -3.06853  -0.00006   0.00023  -0.00569  -0.00549  -3.07403
   D26        0.14138   0.00017  -0.00060   0.00298   0.00236   0.14373
   D27       -3.03478   0.00021   0.00029   0.00718   0.00747  -3.02730
   D28        0.04428   0.00001   0.00106  -0.00073   0.00033   0.04460
   D29       -0.63721   0.00000  -0.00168   0.00469   0.00303  -0.63418
   D30       -0.51973  -0.00001  -0.00341   0.00574   0.00233  -0.51741
   D31        1.69298   0.00002  -0.00110   0.01260   0.01147   1.70445
   D32       -1.02085   0.00004  -0.00302   0.00298  -0.00005  -1.02090
   D33        1.08661  -0.00001  -0.00220   0.00182  -0.00039   1.08622
   D34        3.11511  -0.00001  -0.00167   0.00148  -0.00018   3.11493
   D35       -3.11024   0.00002  -0.00296   0.00263  -0.00033  -3.11057
   D36       -1.00278  -0.00002  -0.00213   0.00147  -0.00067  -1.00345
   D37        1.02572  -0.00003  -0.00161   0.00114  -0.00046   1.02525
   D38        1.09073   0.00005  -0.00273   0.00312   0.00039   1.09112
   D39       -3.08499   0.00000  -0.00191   0.00196   0.00005  -3.08494
   D40       -1.05649  -0.00001  -0.00138   0.00163   0.00025  -1.05624
   D41        2.08042  -0.00005   0.00750   0.00646   0.01394   2.09436
   D42       -1.02403   0.00007   0.00747   0.01109   0.01857  -1.00547
   D43       -0.04379   0.00005   0.00648   0.00798   0.01446  -0.02933
   D44        3.13494   0.00016   0.00646   0.01261   0.01908  -3.12916
   D45       -2.06221  -0.00003   0.00627   0.00763   0.01388  -2.04833
   D46        1.11652   0.00009   0.00625   0.01225   0.01850   1.13502
   D47       -3.09257   0.00006   0.00073   0.00076   0.00154  -3.09103
   D48        0.07613   0.00000  -0.00056   0.00111   0.00055   0.07668
   D49        0.01656  -0.00005   0.00073  -0.00329  -0.00253   0.01403
   D50       -3.09793  -0.00010  -0.00056  -0.00294  -0.00352  -3.10145
   D51        3.10049   0.00001  -0.00030   0.00029  -0.00004   3.10045
   D52       -0.03590  -0.00002   0.00078  -0.00037   0.00040  -0.03550
   D53       -0.01270   0.00009  -0.00033   0.00380   0.00346  -0.00925
   D54        3.13409   0.00006   0.00075   0.00314   0.00390   3.13799
   D55       -0.01462  -0.00002  -0.00089   0.00162   0.00071  -0.01391
   D56        2.83950   0.00001   0.00336   0.00610   0.00940   2.84889
   D57        3.10215   0.00004   0.00027   0.00133   0.00162   3.10376
   D58       -0.32692   0.00007   0.00451   0.00580   0.01030  -0.31662
   D59       -0.20722   0.00005   0.00504   0.01541   0.02045  -0.18677
   D60        0.00398  -0.00011  -0.00023  -0.00294  -0.00316   0.00082
   D61       -3.12343  -0.00001   0.00042  -0.00112  -0.00068  -3.12411
   D62        3.14035  -0.00008  -0.00131  -0.00228  -0.00360   3.13675
   D63        0.01295   0.00002  -0.00066  -0.00046  -0.00112   0.01182
   D64        0.00642   0.00008   0.00068   0.00082   0.00150   0.00792
   D65       -2.85407   0.00006  -0.00347  -0.00373  -0.00717  -2.86124
   D66        3.13350  -0.00002   0.00001  -0.00103  -0.00103   3.13247
   D67        0.27302  -0.00004  -0.00414  -0.00559  -0.00970   0.26331
   D68       -3.05647  -0.00001  -0.00436  -0.00284  -0.00714  -3.06361
   D69        0.46442   0.00000  -0.00487  -0.00527  -0.01012   0.45430
   D70       -1.36627   0.00009  -0.00471  -0.00435  -0.00901  -1.37528
   D71       -0.24943   0.00003   0.00046   0.00239   0.00289  -0.24654
   D72       -3.01173   0.00004  -0.00005  -0.00003  -0.00009  -3.01182
   D73        1.44077   0.00014   0.00010   0.00089   0.00102   1.44179
   D74       -1.05244   0.00000  -0.00043   0.00266   0.00224  -1.05020
   D75        3.11711  -0.00001   0.00360   0.00419   0.00780   3.12491
   D76        1.08131   0.00000   0.00288   0.00377   0.00665   1.08796
   D77        1.05313   0.00003  -0.00006   0.00320   0.00314   1.05627
   D78       -1.06051   0.00002   0.00397   0.00473   0.00871  -1.05181
   D79       -3.09631   0.00002   0.00325   0.00430   0.00756  -3.08876
   D80        3.14007   0.00000  -0.00038   0.00274   0.00236  -3.14076
   D81        1.02642  -0.00001   0.00365   0.00427   0.00793   1.03435
   D82       -1.00938   0.00000   0.00293   0.00385   0.00678  -1.00260
   D83       -1.25534  -0.00009  -0.02057  -0.02611  -0.04670  -1.30204
   D84        1.75879  -0.00015  -0.02346  -0.03457  -0.05806   1.70073
   D85        0.85826  -0.00008  -0.02327  -0.02747  -0.05076   0.80750
   D86       -2.41079  -0.00014  -0.02616  -0.03593  -0.06212  -2.47291
   D87        2.89945  -0.00010  -0.02296  -0.02722  -0.05020   2.84925
   D88       -0.36960  -0.00016  -0.02585  -0.03568  -0.06156  -0.43116
   D89        3.01621  -0.00001  -0.00416  -0.00224  -0.00645   3.00976
   D90       -0.14333  -0.00005  -0.00422  -0.00505  -0.00927  -0.15260
   D91       -0.01576   0.00006  -0.00167   0.00509   0.00339  -0.01237
   D92        3.10788   0.00002  -0.00172   0.00228   0.00056   3.10845
   D93       -3.03308   0.00006   0.00319   0.00339   0.00661  -3.02647
   D94        0.12713   0.00001   0.00348   0.00482   0.00831   0.13545
   D95        0.00888   0.00003   0.00092  -0.00319  -0.00224   0.00664
   D96       -3.11409  -0.00001   0.00121  -0.00176  -0.00054  -3.11464
   D97        0.01715  -0.00013   0.00183  -0.00520  -0.00334   0.01381
   D98       -3.03497  -0.00002   0.00120  -0.00032   0.00092  -3.03405
   D99       -3.10834  -0.00009   0.00189  -0.00266  -0.00078  -3.10912
   D100       0.12273   0.00002   0.00125   0.00221   0.00348   0.12620
   D101       0.00152  -0.00011   0.00019   0.00006   0.00024   0.00176
   D102      -3.13590  -0.00005   0.00012   0.00018   0.00028  -3.13562
   D103       3.12443  -0.00007  -0.00010  -0.00136  -0.00144   3.12300
   D104      -0.01298  -0.00001  -0.00016  -0.00124  -0.00140  -0.01438
   D105      -0.01130   0.00015  -0.00122   0.00311   0.00187  -0.00943
   D106       3.03441   0.00002  -0.00069  -0.00234  -0.00309   3.03132
   D107       3.12602   0.00008  -0.00116   0.00298   0.00183   3.12786
   D108      -0.11145  -0.00005  -0.00062  -0.00247  -0.00313  -0.11458
   D109       1.49443  -0.00005   0.00047   0.00039   0.00079   1.49522
   D110      -2.42195   0.00007   0.00288   0.00466   0.00750  -2.41445
   D111      -0.56453  -0.00005  -0.00163  -0.00221  -0.00386  -0.56840
   D112      -1.53750   0.00008  -0.00018   0.00646   0.00625  -1.53126
   D113       0.82930   0.00021   0.00223   0.01073   0.01296   0.84226
   D114       2.68672   0.00009  -0.00228   0.00386   0.00159   2.68831
   D115       0.50682  -0.00007   0.00384  -0.00858  -0.00471   0.50210
   D116      -1.93946   0.00020   0.00302  -0.00506  -0.00204  -1.94150
   D117      -1.42953   0.00003   0.00125   0.00394   0.00523  -1.42430
   D118       2.51045  -0.00006  -0.00083   0.00019  -0.00060   2.50985
   D119       0.66948   0.00000   0.00343   0.00662   0.01002   0.67951
   D120       0.72337   0.00017   0.00624   0.00668   0.01295   0.73632
   D121      -1.61983   0.00008   0.00417   0.00293   0.00711  -1.61272
   D122       2.82238   0.00014   0.00842   0.00936   0.01774   2.84012
   D123       1.99280  -0.00026  -0.00139  -0.00354  -0.00487   1.98793
   D124      -2.54749  -0.00025  -0.00176  -0.00540  -0.00721  -2.55470
   D125       0.07699  -0.00033  -0.00287  -0.00511  -0.00794   0.06906
   D126       3.10074   0.00001  -0.00780  -0.00279  -0.01060   3.09013
   D127       1.06112  -0.00001  -0.00967  -0.00366  -0.01333   1.04779
   D128      -1.06234   0.00000  -0.00652  -0.00171  -0.00823  -1.07058
   D129      -1.07800   0.00000  -0.00776  -0.00290  -0.01068  -1.08867
   D130      -3.11761  -0.00002  -0.00963  -0.00377  -0.01341  -3.13102
   D131       1.04211  -0.00002  -0.00648  -0.00182  -0.00830   1.03380
   D132       1.01130   0.00001  -0.00750  -0.00262  -0.01013   1.00117
   D133      -1.02832  -0.00001  -0.00936  -0.00349  -0.01286  -1.04118
   D134       3.13140  -0.00001  -0.00621  -0.00154  -0.00776   3.12365
   D135       0.99856   0.00000  -0.00488   0.00253  -0.00236   0.99620
   D136      -1.08952   0.00005  -0.00372   0.00287  -0.00085  -1.09037
   D137       3.11906   0.00007  -0.00641   0.00239  -0.00403   3.11503
   D138       3.13157  -0.00002  -0.00237   0.00398   0.00161   3.13318
   D139       1.04349   0.00003  -0.00121   0.00432   0.00312   1.04661
   D140      -1.03112   0.00006  -0.00391   0.00385  -0.00006  -1.03118
   D141      -1.13775  -0.00002  -0.00232   0.00396   0.00164  -1.13610
   D142       3.05736   0.00003  -0.00116   0.00431   0.00315   3.06051
   D143       0.98275   0.00006  -0.00385   0.00383  -0.00003   0.98272
   D144       1.35077  -0.00005  -0.02237  -0.01520  -0.03757   1.31320
   D145      -1.72213  -0.00001  -0.02480  -0.01307  -0.03785  -1.75999
   D146      -2.81947   0.00007  -0.02563  -0.01540  -0.04104  -2.86051
   D147       0.39081   0.00011  -0.02805  -0.01327  -0.04132   0.34949
   D148      -0.73953  -0.00009  -0.02550  -0.01635  -0.04186  -0.78139
   D149       2.47075  -0.00005  -0.02793  -0.01422  -0.04214   2.42861
   D150      -2.48833  -0.00012   0.00449   0.00904   0.01360  -2.47473
   D151       0.58308  -0.00015   0.00705   0.00690   0.01400   0.59707
   D152       2.93336  -0.00007  -0.00267  -0.00066  -0.00334   2.93003
   D153      -0.00410  -0.00004   0.00046  -0.00181  -0.00136  -0.00546
   D154      -0.13882  -0.00002  -0.00512   0.00153  -0.00359  -0.14240
   D155      -3.07628   0.00001  -0.00199   0.00038  -0.00160  -3.07789
         Item               Value     Threshold  Converged?
 Maximum Force            0.000507     0.000450     NO 
 RMS     Force            0.000122     0.000300     YES
 Maximum Displacement     0.149748     0.001800     NO 
 RMS     Displacement     0.034019     0.001200     NO 
 Predicted change in Energy=-4.723948D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.265314    0.311574    1.278923
      2          6           0       -5.239591    0.653602    0.131001
      3          6           0       -5.143594   -0.342716   -1.059121
      4          6           0       -3.725919   -0.367246   -1.584621
      5          8           0       -3.168946    0.617850   -2.137411
      6          8           0       -3.050742   -1.522837   -1.337519
      7          6           0       -1.475086    4.642122    1.935256
      8          6           0       -1.470932    4.377481    0.403218
      9          6           0       -0.507876    3.299239   -0.011957
     10          6           0       -0.683606    2.082965   -0.655173
     11          7           0        0.866505    3.369334    0.270173
     12          6           0        1.474438    2.231285   -0.179404
     13          7           0        0.557266    1.425042   -0.741992
     14          6           0        5.894975    0.889711    1.935223
     15          6           0        5.908073   -0.477965    1.200559
     16          6           0        4.806527   -0.553446    0.182291
     17          6           0        3.439923   -0.723546    0.334910
     18          7           0        4.990322   -0.295056   -1.184235
     19          6           0        3.771360   -0.304548   -1.810854
     20          7           0        2.812771   -0.555760   -0.904788
     21          1           0       -3.220980    0.363151    0.951244
     22          1           0       -4.459207   -0.697463    1.662135
     23          1           0       -4.393884    1.016051    2.111469
     24          1           0       -6.271405    0.643650    0.505581
     25          1           0       -5.041338    1.666831   -0.242455
     26          1           0       -5.431466   -1.350413   -0.745060
     27          1           0       -5.812429   -0.015771   -1.863976
     28          1           0       -1.730283    3.732557    2.491594
     29          1           0       -2.215660    5.411933    2.179310
     30          1           0       -0.499950    4.999765    2.293090
     31          1           0       -2.473135    4.079140    0.078001
     32          1           0       -1.238960    5.313188   -0.126346
     33          1           0       -1.586266    1.657145   -1.069676
     34          1           0        1.329640    4.139024    0.737061
     35          1           0        2.525173    2.022386   -0.075137
     36          1           0        6.035327    1.720756    1.232334
     37          1           0        4.945075    1.037797    2.462364
     38          1           0        6.702654    0.934437    2.674804
     39          1           0        5.783036   -1.285727    1.930476
     40          1           0        6.884391   -0.635556    0.722845
     41          1           0        2.871136   -0.965665    1.217287
     42          1           0        5.883842   -0.144705   -1.637580
     43          1           0        3.625173   -0.138721   -2.866105
     44          8           0       -0.666558   -1.050937   -2.110754
     45          1           0       -2.053850   -1.436102   -1.624144
     46          1           0       -0.965312   -0.413216   -2.796630
     47         29           0        0.845413   -0.534697   -1.133481
     48          6           0       -2.542614   -2.031442    3.732527
     49          1           0       -3.115578   -2.963678    3.824590
     50          1           0       -1.803425   -2.010650    4.544358
     51          1           0       -3.235127   -1.195997    3.888412
     52          6           0       -1.869331   -1.915667    2.349804
     53          1           0       -1.349747   -0.951107    2.271996
     54          1           0       -2.635892   -1.929030    1.568315
     55          6           0       -0.841895   -3.046303    2.037010
     56          1           0       -1.326050   -4.027952    2.114112
     57          1           0       -0.010784   -3.015611    2.750157
     58          6           0       -0.298082   -2.816825    0.637868
     59          8           0        0.559141   -1.883134    0.429039
     60          7           0       -0.788181   -3.551748   -0.383733
     61          1           0       -0.570820   -3.282916   -1.340862
     62          1           0       -1.503525   -4.251194   -0.232189
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1840572      0.1018293      0.0869560
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3158.5618140285 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19989 LenP2D=   75251.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.004139   -0.001199    0.000346 Ang=   0.50 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97473727     A.U. after   18 cycles
            NFock= 18  Conv=0.49D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19989 LenP2D=   75251.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000013719   -0.000005249   -0.000132812
      3        6           0.000003934    0.000071339    0.000190693
      4        6           0.000384451    0.000265431    0.000050287
      5        8          -0.000144870   -0.000132584    0.000179909
      6        8          -0.000428179   -0.000161053    0.000137303
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000066062    0.000190408   -0.000096237
      9        6          -0.000090579   -0.000119430    0.000133091
     10        6           0.000257296   -0.000021544   -0.000056402
     11        7           0.000017932    0.000172644    0.000015706
     12        6          -0.000051984   -0.000303739   -0.000193244
     13        7          -0.000276865    0.000120801    0.000052078
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000068211    0.000028944    0.000078743
     16        6          -0.000427832    0.000237438    0.000204807
     17        6           0.000228423   -0.000437617   -0.000054411
     18        7           0.000012498    0.000068132   -0.000313112
     19        6           0.000075540    0.000319396    0.000194566
     20        7           0.000157645   -0.000224270    0.000017961
     21        1           0.000100329   -0.000005280   -0.000047322
     22        1           0.000062016    0.000313973   -0.000165173
     23        1           0.000065477    0.000040468   -0.000029451
     24        1          -0.000026489   -0.000010269   -0.000038543
     25        1           0.000015841   -0.000012816    0.000045705
     26        1          -0.000005094    0.000007735   -0.000040565
     27        1          -0.000051128    0.000002745   -0.000043003
     28        1           0.000006887    0.000017331   -0.000007638
     29        1           0.000036119    0.000000414    0.000090041
     30        1          -0.000034439    0.000060114    0.000044276
     31        1          -0.000013253    0.000014117    0.000065005
     32        1          -0.000104007   -0.000057401   -0.000020011
     33        1           0.000041327   -0.000049661   -0.000176868
     34        1          -0.000045358   -0.000001779   -0.000022338
     35        1           0.000047573   -0.000071993   -0.000010287
     36        1          -0.000026660   -0.000003548    0.000042583
     37        1          -0.000008525    0.000032239   -0.000017206
     38        1           0.000062265   -0.000026790    0.000032173
     39        1           0.000095830   -0.000011802    0.000135994
     40        1          -0.000188113   -0.000041786   -0.000040583
     41        1          -0.000046685    0.000010624    0.000007894
     42        1          -0.000017486   -0.000062391   -0.000017010
     43        1           0.000009668   -0.000004112   -0.000022349
     44        8          -0.000553494   -0.000079392   -0.000207588
     45        1           0.000593139    0.000113012    0.000041136
     46        1           0.000474776   -0.000141684   -0.000059358
     47       29          -0.000105873    0.000129299    0.000243910
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000036094    0.000015395    0.000032186
     50        1           0.000026421    0.000036083   -0.000047661
     51        1          -0.000017999   -0.000039779   -0.000005064
     52        6           0.000422544    0.000030880    0.000292143
     53        1          -0.000213833   -0.000131740    0.000028563
     54        1          -0.000150209    0.000224713   -0.000315156
     55        6          -0.000413401   -0.000014141   -0.000024535
     56        1           0.000175773   -0.000205778   -0.000069817
     57        1          -0.000047432    0.000225494   -0.000025830
     58        6          -0.000396935   -0.000368439    0.000291022
     59        8           0.000681569    0.000434271   -0.000430388
     60        7          -0.000174922    0.000007493    0.000085783
     61        1           0.000041325    0.000007454   -0.000158052
     62        1          -0.000038463    0.000044338    0.000046487
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000681569 RMS     0.000169482

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000634281 RMS     0.000117395
 Search for a local minimum.
 Step number   6 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6
 DE= -4.56D-05 DEPred=-4.72D-05 R= 9.66D-01
 TightC=F SS=  1.41D+00  RLast= 1.88D-01 DXNew= 8.4853D-01 5.6465D-01
 Trust test= 9.66D-01 RLast= 1.88D-01 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  0  0
     Eigenvalues ---    0.00102   0.00228   0.00230   0.00233   0.00240
     Eigenvalues ---    0.00261   0.00349   0.00425   0.00712   0.00776
     Eigenvalues ---    0.00834   0.01270   0.01418   0.01500   0.01651
     Eigenvalues ---    0.01724   0.01802   0.01861   0.01864   0.01970
     Eigenvalues ---    0.02001   0.02002   0.02113   0.02152   0.02260
     Eigenvalues ---    0.02281   0.02286   0.02360   0.02433   0.02526
     Eigenvalues ---    0.02780   0.03188   0.03336   0.03427   0.03616
     Eigenvalues ---    0.04084   0.04086   0.04373   0.04590   0.04627
     Eigenvalues ---    0.04701   0.04777   0.04910   0.05197   0.05306
     Eigenvalues ---    0.05329   0.05337   0.05379   0.05412   0.05421
     Eigenvalues ---    0.05488   0.05516   0.05521   0.05537   0.05593
     Eigenvalues ---    0.05830   0.06397   0.07078   0.08293   0.08527
     Eigenvalues ---    0.08628   0.08842   0.08928   0.09152   0.09518
     Eigenvalues ---    0.10581   0.11047   0.11553   0.12144   0.12320
     Eigenvalues ---    0.12352   0.12444   0.12686   0.12815   0.12963
     Eigenvalues ---    0.13833   0.14736   0.15060   0.15928   0.15982
     Eigenvalues ---    0.15988   0.15996   0.15996   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16014
     Eigenvalues ---    0.16020   0.16082   0.16379   0.18618   0.19102
     Eigenvalues ---    0.19753   0.20944   0.21660   0.21915   0.22126
     Eigenvalues ---    0.22526   0.22764   0.22904   0.23094   0.23295
     Eigenvalues ---    0.23794   0.24134   0.24565   0.24845   0.25462
     Eigenvalues ---    0.26633   0.27221   0.27283   0.27546   0.27986
     Eigenvalues ---    0.28335   0.28993   0.30320   0.30804   0.31674
     Eigenvalues ---    0.32008   0.33721   0.33838   0.33880   0.33887
     Eigenvalues ---    0.33890   0.33906   0.33932   0.33934   0.33959
     Eigenvalues ---    0.33993   0.34015   0.34033   0.34075   0.34085
     Eigenvalues ---    0.34094   0.34105   0.34121   0.34125   0.34149
     Eigenvalues ---    0.34229   0.34282   0.34337   0.34355   0.35397
     Eigenvalues ---    0.35977   0.36208   0.36355   0.36510   0.39300
     Eigenvalues ---    0.40011   0.40607   0.42544   0.42760   0.44822
     Eigenvalues ---    0.45064   0.45451   0.45582   0.45650   0.45903
     Eigenvalues ---    0.48435   0.49695   0.50214   0.51206   0.54412
     Eigenvalues ---    0.54465   0.55431   0.72370   0.761581000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-1.06771228D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.87799    0.60309   -0.49147   -0.05089    0.06128
 Iteration  1 RMS(Cart)=  0.01676101 RMS(Int)=  0.00009859
 Iteration  2 RMS(Cart)=  0.00017214 RMS(Int)=  0.00001638
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001638
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00030   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00045   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00019   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00002   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00004   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836  -0.00002   0.00000   0.00000   0.00000   3.88836
   X14       11.06383  -0.00006   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00004   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00014   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00008   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00005   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00004   0.00000   0.00000   0.00000   6.94882
    R1        2.91773  -0.00006   0.00003  -0.00026  -0.00021   2.91752
    R2        2.07067   0.00011   0.00011   0.00021   0.00032   2.07099
    R3        2.07233  -0.00036   0.00027  -0.00057  -0.00031   2.07202
    R4        2.07522  -0.00001   0.00001   0.00005   0.00006   2.07527
    R5        2.93866  -0.00021   0.00013  -0.00064  -0.00050   2.93816
    R6        2.07444   0.00001  -0.00003   0.00004   0.00001   2.07445
    R7        2.07475  -0.00002   0.00000  -0.00002  -0.00002   2.07473
    R8        2.85752   0.00010   0.00007   0.00011   0.00018   2.85770
    R9        2.06747  -0.00002   0.00004  -0.00005  -0.00001   2.06746
   R10        2.07184   0.00006  -0.00005   0.00013   0.00008   2.07192
   R11        2.38001  -0.00016   0.00011  -0.00005   0.00007   2.38008
   R12        2.57191   0.00003   0.00034  -0.00015   0.00018   2.57209
   R13        4.76333   0.00005  -0.00285   0.00267  -0.00017   4.76316
   R14        1.96701   0.00033   0.00002   0.00093   0.00095   1.96796
   R15        2.93802   0.00015  -0.00022   0.00039   0.00016   2.93818
   R16        2.07177  -0.00002   0.00003  -0.00003  -0.00001   2.07176
   R17        2.07063   0.00000   0.00000  -0.00002   0.00000   2.07063
   R18        2.07599   0.00000   0.00003   0.00002   0.00005   2.07604
   R19        2.84242   0.00020  -0.00032   0.00068   0.00033   2.84275
   R20        2.06939  -0.00001   0.00004  -0.00008  -0.00004   2.06934
   R21        2.07853  -0.00006   0.00005  -0.00008  -0.00003   2.07849
   R22        2.62116   0.00013  -0.00005   0.00015   0.00009   2.62125
   R23        2.65467   0.00006  -0.00013   0.00014   0.00000   2.65467
   R24        2.65919  -0.00021   0.00030  -0.00036  -0.00007   2.65912
   R25        2.04224   0.00006  -0.00004   0.00001  -0.00003   2.04221
   R26        2.58199   0.00020  -0.00025   0.00024  -0.00004   2.58195
   R27        1.91311  -0.00003   0.00002  -0.00007  -0.00005   1.91306
   R28        2.54078  -0.00026   0.00015  -0.00026  -0.00012   2.54066
   R29        2.03403   0.00006  -0.00012   0.00013   0.00001   2.03404
   R30        3.81559  -0.00011   0.00147   0.00029   0.00174   3.81733
   R31        2.93391  -0.00001   0.00007   0.00009   0.00018   2.93409
   R32        2.07387  -0.00003   0.00006  -0.00002   0.00003   2.07390
   R33        2.07192   0.00000   0.00002   0.00003   0.00004   2.07196
   R34        2.07124   0.00007  -0.00008   0.00014   0.00006   2.07129
   R35        2.83835   0.00011  -0.00024  -0.00015  -0.00040   2.83795
   R36        2.07086   0.00008  -0.00011   0.00016   0.00005   2.07091
   R37        2.07547  -0.00015   0.00018  -0.00039  -0.00020   2.07527
   R38        2.61837  -0.00016   0.00028  -0.00040  -0.00012   2.61824
   R39        2.65097   0.00023  -0.00014   0.00051   0.00037   2.65134
   R40        2.64449   0.00005   0.00024   0.00034   0.00058   2.64506
   R41        2.03594   0.00003  -0.00007   0.00007  -0.00001   2.03593
   R42        2.59010  -0.00022   0.00014  -0.00030  -0.00016   2.58994
   R43        1.91461  -0.00002   0.00003  -0.00004  -0.00001   1.91460
   R44        2.53741  -0.00004  -0.00007  -0.00020  -0.00028   2.53714
   R45        2.03742   0.00002  -0.00001   0.00006   0.00005   2.03747
   R46        3.74301   0.00007   0.00064   0.00055   0.00118   3.74419
   R47        2.87196  -0.00021  -0.00085  -0.00406  -0.00491   2.86705
   R48        1.85768  -0.00030   0.00007  -0.00041  -0.00033   1.85734
   R49        3.53920  -0.00015  -0.00037   0.00016  -0.00021   3.53900
   R50        3.93758  -0.00034  -0.00003  -0.00190  -0.00194   3.93564
   R51        2.07511  -0.00003   0.00005  -0.00007   0.00000   2.07511
   R52        2.07518  -0.00002   0.00005  -0.00001   0.00006   2.07523
   R53        2.07168  -0.00002   0.00001   0.00000   0.00000   2.07168
   R54        2.91449  -0.00004   0.00025  -0.00038  -0.00015   2.91434
   R55        2.07560  -0.00022   0.00003  -0.00051  -0.00048   2.07512
   R56        2.06881   0.00034  -0.00034   0.00039   0.00005   2.06886
   R57        2.94688  -0.00005   0.00032  -0.00023   0.00011   2.94700
   R58        2.07353   0.00010  -0.00012   0.00028   0.00016   2.07369
   R59        2.07032  -0.00005   0.00015   0.00003   0.00018   2.07050
   R60        2.86964  -0.00007   0.00027  -0.00035  -0.00009   2.86955
   R61        2.42756   0.00063  -0.00040   0.00043   0.00003   2.42759
   R62        2.55216   0.00005  -0.00012   0.00013   0.00001   2.55218
   R63        1.92308   0.00016  -0.00024   0.00034   0.00010   1.92318
   R64        1.91218   0.00000  -0.00003  -0.00002  -0.00005   1.91213
    A1        1.94834  -0.00003   0.00028  -0.00015   0.00012   1.94846
    A2        1.93057  -0.00005   0.00006  -0.00023  -0.00017   1.93040
    A3        1.92588   0.00004  -0.00013   0.00027   0.00014   1.92601
    A4        1.89265   0.00002   0.00018   0.00008   0.00026   1.89291
    A5        1.88400  -0.00002  -0.00004  -0.00014  -0.00018   1.88382
    A6        1.88036   0.00005  -0.00038   0.00018  -0.00018   1.88017
    A7        1.96938  -0.00024   0.00013  -0.00077  -0.00064   1.96874
    A8        1.91496   0.00006  -0.00046   0.00049   0.00003   1.91499
    A9        1.92132   0.00008   0.00028  -0.00001   0.00028   1.92159
   A10        1.88953   0.00005  -0.00012   0.00013   0.00001   1.88954
   A11        1.89632   0.00009   0.00013   0.00004   0.00017   1.89648
   A12        1.86938  -0.00003   0.00003   0.00017   0.00019   1.86957
   A13        1.91159   0.00011   0.00012  -0.00015  -0.00002   1.91157
   A14        1.93283  -0.00008  -0.00006  -0.00005  -0.00012   1.93271
   A15        1.91040   0.00004  -0.00007   0.00005  -0.00002   1.91038
   A16        1.90869   0.00001   0.00009  -0.00001   0.00009   1.90878
   A17        1.89827  -0.00008  -0.00002   0.00016   0.00014   1.89842
   A18        1.90169   0.00000  -0.00006   0.00000  -0.00006   1.90163
   A19        2.15850  -0.00010   0.00004  -0.00027  -0.00022   2.15829
   A20        1.99959  -0.00001  -0.00012  -0.00001  -0.00013   1.99946
   A21        2.12283   0.00011   0.00012   0.00051   0.00062   2.12344
   A22        1.75327   0.00010  -0.00028   0.00002  -0.00027   1.75300
   A23        1.93304  -0.00025   0.00217  -0.00153   0.00063   1.93366
   A24        1.93847  -0.00003   0.00009   0.00007   0.00017   1.93864
   A25        1.91864   0.00012  -0.00033   0.00058   0.00024   1.91888
   A26        1.95413   0.00006  -0.00006   0.00025   0.00019   1.95433
   A27        1.88864  -0.00004   0.00008  -0.00019  -0.00011   1.88853
   A28        1.88749  -0.00001   0.00009  -0.00005   0.00006   1.88754
   A29        1.87409  -0.00010   0.00014  -0.00071  -0.00059   1.87350
   A30        1.97765  -0.00006  -0.00040   0.00022  -0.00025   1.97740
   A31        1.91407  -0.00002   0.00046  -0.00067  -0.00019   1.91388
   A32        1.90730   0.00003  -0.00019   0.00033   0.00017   1.90748
   A33        1.88462   0.00003   0.00029  -0.00022   0.00009   1.88471
   A34        1.91974   0.00005  -0.00032   0.00073   0.00042   1.92016
   A35        1.85646  -0.00003   0.00021  -0.00045  -0.00025   1.85622
   A36        2.31239   0.00016   0.00022   0.00050   0.00074   2.31313
   A37        2.13555  -0.00004  -0.00037  -0.00011  -0.00050   2.13505
   A38        1.83468  -0.00012   0.00012  -0.00034  -0.00021   1.83448
   A39        1.90379   0.00005  -0.00017   0.00026   0.00007   1.90386
   A40        2.25130   0.00013  -0.00037   0.00063   0.00028   2.25158
   A41        2.12780  -0.00018   0.00055  -0.00088  -0.00032   2.12748
   A42        1.90463  -0.00002   0.00009   0.00005   0.00012   1.90475
   A43        2.18723  -0.00002  -0.00002  -0.00017  -0.00019   2.18704
   A44        2.19131   0.00005  -0.00007   0.00011   0.00005   2.19136
   A45        1.91094  -0.00003   0.00000  -0.00004  -0.00005   1.91090
   A46        2.17017   0.00008  -0.00017   0.00031   0.00014   2.17031
   A47        2.20194  -0.00005   0.00016  -0.00025  -0.00009   2.20185
   A48        1.87062   0.00012  -0.00005   0.00004   0.00000   1.87062
   A49        2.20384  -0.00001   0.00020   0.00072   0.00091   2.20475
   A50        2.17219  -0.00011   0.00023  -0.00005   0.00015   2.17234
   A51        1.94220   0.00005   0.00024   0.00063   0.00087   1.94307
   A52        1.93242   0.00003  -0.00022  -0.00023  -0.00046   1.93197
   A53        1.92733  -0.00006   0.00010  -0.00028  -0.00019   1.92715
   A54        1.89279  -0.00004   0.00017  -0.00007   0.00011   1.89290
   A55        1.88287   0.00000  -0.00017  -0.00024  -0.00041   1.88245
   A56        1.88441   0.00002  -0.00013   0.00019   0.00006   1.88447
   A57        1.93787   0.00008   0.00020   0.00007   0.00024   1.93811
   A58        1.91048  -0.00004  -0.00029  -0.00002  -0.00031   1.91017
   A59        1.91742   0.00001   0.00025   0.00003   0.00028   1.91769
   A60        1.90799   0.00011  -0.00151   0.00050  -0.00101   1.90697
   A61        1.92821  -0.00015   0.00110  -0.00066   0.00044   1.92865
   A62        1.86020   0.00000   0.00026   0.00009   0.00035   1.86055
   A63        2.28477   0.00027   0.00027   0.00057   0.00084   2.28561
   A64        2.15923  -0.00030  -0.00025  -0.00096  -0.00122   2.15801
   A65        1.83292   0.00003  -0.00001   0.00017   0.00016   1.83308
   A66        1.90681  -0.00008   0.00010  -0.00032  -0.00022   1.90659
   A67        2.26336   0.00008  -0.00022   0.00004  -0.00018   2.26318
   A68        2.11284   0.00001   0.00013   0.00030   0.00043   2.11327
   A69        1.90451  -0.00003  -0.00013  -0.00008  -0.00021   1.90429
   A70        2.18799   0.00003   0.00017   0.00033   0.00050   2.18850
   A71        2.19049   0.00000  -0.00003  -0.00027  -0.00030   2.19019
   A72        1.90467   0.00001   0.00035  -0.00006   0.00028   1.90495
   A73        2.17364  -0.00001  -0.00016  -0.00006  -0.00022   2.17342
   A74        2.20487   0.00001  -0.00019   0.00012  -0.00006   2.20480
   A75        1.87577   0.00007  -0.00033   0.00028  -0.00005   1.87572
   A76        2.15160   0.00004   0.00006  -0.00099  -0.00093   2.15066
   A77        2.25131  -0.00012   0.00032   0.00048   0.00080   2.25211
   A78        1.68141   0.00040   0.00134   0.00276   0.00411   1.68553
   A79        2.26492  -0.00024  -0.00062  -0.00430  -0.00495   2.25997
   A80        2.01595  -0.00034   0.00003   0.00020   0.00024   2.01620
   A81        1.92685  -0.00033  -0.00065  -0.00339  -0.00406   1.92278
   A82        1.70084   0.00001   0.00034  -0.00071  -0.00043   1.70041
   A83        1.82709  -0.00013   0.00024   0.00063   0.00092   1.82801
   A84        2.05229  -0.00005   0.00044   0.00195   0.00234   2.05463
   A85        2.60445   0.00014  -0.00044   0.00091   0.00050   2.60495
   A86        1.61381   0.00003   0.00002  -0.00127  -0.00121   1.61260
   A87        1.67298  -0.00001  -0.00047  -0.00078  -0.00130   1.67168
   A88        1.88107   0.00002  -0.00009   0.00006  -0.00005   1.88102
   A89        1.88119  -0.00002  -0.00007   0.00004  -0.00002   1.88117
   A90        1.94623   0.00005  -0.00016  -0.00005  -0.00020   1.94603
   A91        1.88143   0.00002  -0.00012   0.00007  -0.00005   1.88137
   A92        1.94714  -0.00009   0.00028  -0.00021   0.00006   1.94720
   A93        1.92414   0.00003   0.00015   0.00010   0.00026   1.92441
   A94        1.91340  -0.00001   0.00087   0.00007   0.00092   1.91433
   A95        1.91070   0.00018  -0.00034   0.00060   0.00023   1.91093
   A96        1.99657  -0.00032   0.00015  -0.00046  -0.00026   1.99632
   A97        1.86647  -0.00013   0.00032  -0.00036  -0.00004   1.86643
   A98        1.88686   0.00019  -0.00032   0.00068   0.00035   1.88721
   A99        1.88525   0.00010  -0.00066  -0.00055  -0.00122   1.88403
   A100       1.92179   0.00015  -0.00139   0.00103  -0.00034   1.92145
   A101       1.92723  -0.00024   0.00100  -0.00064   0.00038   1.92761
   A102       1.88724   0.00030   0.00024   0.00052   0.00068   1.88793
   A103       1.89025   0.00006  -0.00037  -0.00013  -0.00051   1.88975
   A104       1.93687  -0.00020   0.00013  -0.00043  -0.00028   1.93659
   A105       1.90059  -0.00008   0.00043  -0.00038   0.00007   1.90066
   A106       2.09276  -0.00004  -0.00005  -0.00067  -0.00073   2.09204
   A107       2.07689  -0.00013   0.00059   0.00017   0.00076   2.07766
   A108       2.11146   0.00017  -0.00043   0.00054   0.00012   2.11158
   A109       2.32395  -0.00002   0.00004   0.00164   0.00160   2.32555
   A110       2.08310   0.00007  -0.00055  -0.00013  -0.00068   2.08242
   A111       2.11695  -0.00009   0.00011  -0.00016  -0.00006   2.11689
   A112       2.06514   0.00001   0.00004   0.00050   0.00053   2.06568
   A113       2.96000  -0.00005  -0.00508   0.00153  -0.00354   2.95646
   A114       3.13268   0.00017   0.00013   0.00006   0.00019   3.13287
    D1        1.08419   0.00000   0.00282  -0.00376  -0.00094   1.08326
    D2       -3.09052  -0.00005   0.00243  -0.00376  -0.00133  -3.09185
    D3       -1.03748  -0.00001   0.00236  -0.00327  -0.00091  -1.03839
    D4       -1.02497   0.00004   0.00236  -0.00360  -0.00124  -1.02621
    D5        1.08350  -0.00002   0.00197  -0.00360  -0.00163   1.08187
    D6        3.13654   0.00002   0.00190  -0.00311  -0.00121   3.13533
    D7       -3.10397  -0.00001   0.00286  -0.00385  -0.00099  -3.10496
    D8       -0.99550  -0.00007   0.00248  -0.00386  -0.00138  -0.99688
    D9        1.05754  -0.00003   0.00240  -0.00336  -0.00096   1.05658
   D10       -1.00380  -0.00008  -0.00320  -0.00095  -0.00416  -1.00796
   D11        1.10267  -0.00004  -0.00306  -0.00109  -0.00415   1.09852
   D12       -3.08352  -0.00007  -0.00321  -0.00109  -0.00431  -3.08783
   D13       -3.12671  -0.00003  -0.00263  -0.00116  -0.00380  -3.13050
   D14       -1.02024   0.00001  -0.00248  -0.00130  -0.00378  -1.02402
   D15        1.07675  -0.00002  -0.00264  -0.00130  -0.00395   1.07281
   D16        1.13196  -0.00007  -0.00267  -0.00145  -0.00412   1.12784
   D17       -3.04475  -0.00003  -0.00252  -0.00159  -0.00411  -3.04886
   D18       -0.94776  -0.00006  -0.00267  -0.00159  -0.00427  -0.95203
   D19       -1.14604  -0.00014  -0.00129  -0.00499  -0.00629  -1.15233
   D20        1.92425  -0.00006  -0.00065  -0.00127  -0.00193   1.92233
   D21        3.01607  -0.00012  -0.00134  -0.00483  -0.00618   3.00990
   D22       -0.19682  -0.00004  -0.00070  -0.00111  -0.00182  -0.19863
   D23        0.94114  -0.00007  -0.00132  -0.00492  -0.00624   0.93491
   D24       -2.27175   0.00000  -0.00067  -0.00120  -0.00187  -2.27362
   D25       -3.07403   0.00023   0.00073   0.00323   0.00396  -3.07007
   D26        0.14373   0.00015   0.00005  -0.00073  -0.00067   0.14306
   D27       -3.02730  -0.00012   0.00065  -0.00261  -0.00195  -3.02926
   D28        0.04460  -0.00006   0.00128   0.00099   0.00228   0.04688
   D29       -0.63418  -0.00008  -0.00313   0.00101  -0.00211  -0.63629
   D30       -0.51741  -0.00005  -0.00325  -0.00140  -0.00466  -0.52206
   D31        1.70445  -0.00031  -0.00390  -0.00062  -0.00454   1.69991
   D32       -1.02090   0.00003  -0.00206   0.00412   0.00204  -1.01885
   D33        1.08622   0.00001  -0.00163   0.00351   0.00185   1.08807
   D34        3.11493  -0.00002  -0.00123   0.00278   0.00154   3.11647
   D35       -3.11057   0.00003  -0.00201   0.00393   0.00192  -3.10865
   D36       -1.00345   0.00001  -0.00158   0.00332   0.00172  -1.00173
   D37        1.02525  -0.00002  -0.00118   0.00259   0.00142   1.02667
   D38        1.09112   0.00004  -0.00193   0.00428   0.00237   1.09350
   D39       -3.08494   0.00002  -0.00150   0.00367   0.00218  -3.08276
   D40       -1.05624  -0.00001  -0.00109   0.00294   0.00187  -1.05437
   D41        2.09436   0.00003   0.00249   0.00922   0.01170   2.10606
   D42       -1.00547   0.00002   0.00314   0.00711   0.01025  -0.99522
   D43       -0.02933   0.00007   0.00196   0.01009   0.01204  -0.01729
   D44       -3.12916   0.00006   0.00261   0.00798   0.01059  -3.11857
   D45       -2.04833   0.00006   0.00172   0.01035   0.01206  -2.03627
   D46        1.13502   0.00005   0.00237   0.00824   0.01061   1.14563
   D47       -3.09103   0.00008   0.00117   0.00094   0.00214  -3.08889
   D48        0.07668   0.00002   0.00050   0.00022   0.00073   0.07741
   D49        0.01403   0.00009   0.00059   0.00279   0.00340   0.01742
   D50       -3.10145   0.00003  -0.00007   0.00207   0.00199  -3.09946
   D51        3.10045  -0.00007  -0.00058  -0.00168  -0.00228   3.09817
   D52       -0.03550  -0.00001  -0.00017   0.00086   0.00068  -0.03482
   D53       -0.00925  -0.00008  -0.00009  -0.00331  -0.00341  -0.01266
   D54        3.13799  -0.00002   0.00032  -0.00076  -0.00045   3.13754
   D55       -0.01391  -0.00007  -0.00088  -0.00129  -0.00219  -0.01610
   D56        2.84889  -0.00009   0.00050   0.00132   0.00179   2.85068
   D57        3.10376  -0.00001  -0.00029  -0.00061  -0.00089   3.10287
   D58       -0.31662  -0.00003   0.00109   0.00200   0.00309  -0.31353
   D59       -0.18677   0.00002  -0.00058   0.01024   0.00966  -0.17712
   D60        0.00082   0.00004  -0.00047   0.00264   0.00217   0.00299
   D61       -3.12411   0.00005   0.00019   0.00191   0.00212  -3.12199
   D62        3.13675  -0.00002  -0.00088   0.00008  -0.00080   3.13595
   D63        0.01182   0.00000  -0.00022  -0.00064  -0.00086   0.01097
   D64        0.00792   0.00002   0.00082  -0.00083   0.00000   0.00792
   D65       -2.86124   0.00002  -0.00053  -0.00354  -0.00404  -2.86528
   D66        3.13247   0.00001   0.00014  -0.00009   0.00005   3.13253
   D67        0.26331   0.00001  -0.00121  -0.00279  -0.00399   0.25933
   D68       -3.06361   0.00004  -0.00138  -0.00241  -0.00377  -3.06738
   D69        0.45430  -0.00004  -0.00133  -0.00363  -0.00497   0.44932
   D70       -1.37528   0.00007  -0.00109  -0.00388  -0.00493  -1.38021
   D71       -0.24654   0.00006   0.00019   0.00067   0.00087  -0.24567
   D72       -3.01182  -0.00003   0.00024  -0.00055  -0.00033  -3.01215
   D73        1.44179   0.00008   0.00048  -0.00079  -0.00029   1.44150
   D74       -1.05020   0.00010  -0.00070   0.00205   0.00135  -1.04885
   D75        3.12491  -0.00006   0.00127   0.00140   0.00266   3.12757
   D76        1.08796  -0.00004   0.00098   0.00128   0.00226   1.09022
   D77        1.05627   0.00009  -0.00047   0.00223   0.00177   1.05804
   D78       -1.05181  -0.00006   0.00150   0.00157   0.00308  -1.04873
   D79       -3.08876  -0.00004   0.00121   0.00146   0.00267  -3.08608
   D80       -3.14076   0.00010  -0.00070   0.00213   0.00143  -3.13932
   D81        1.03435  -0.00006   0.00126   0.00148   0.00274   1.03709
   D82       -1.00260  -0.00004   0.00098   0.00136   0.00234  -1.00026
   D83       -1.30204  -0.00014  -0.00505  -0.02573  -0.03078  -1.33282
   D84        1.70073  -0.00010  -0.00501  -0.02817  -0.03318   1.66755
   D85        0.80750  -0.00007  -0.00630  -0.02538  -0.03167   0.77583
   D86       -2.47291  -0.00003  -0.00625  -0.02782  -0.03407  -2.50698
   D87        2.84925  -0.00010  -0.00624  -0.02536  -0.03160   2.81765
   D88       -0.43116  -0.00006  -0.00619  -0.02780  -0.03400  -0.46516
   D89        3.00976  -0.00010  -0.00164  -0.00295  -0.00462   3.00515
   D90       -0.15260   0.00002  -0.00114  -0.00179  -0.00294  -0.15554
   D91       -0.01237  -0.00011  -0.00166  -0.00077  -0.00245  -0.01482
   D92        3.10845   0.00001  -0.00116   0.00038  -0.00077   3.10768
   D93       -3.02647   0.00006   0.00134   0.00213   0.00348  -3.02298
   D94        0.13545   0.00001   0.00085   0.00311   0.00396   0.13941
   D95        0.00664   0.00011   0.00139   0.00028   0.00169   0.00832
   D96       -3.11464   0.00006   0.00090   0.00126   0.00217  -3.11247
   D97        0.01381   0.00006   0.00135   0.00101   0.00236   0.01617
   D98       -3.03405   0.00014   0.00070   0.00341   0.00413  -3.02993
   D99       -3.10912  -0.00004   0.00090  -0.00003   0.00086  -3.10826
   D100       0.12620   0.00004   0.00025   0.00237   0.00262   0.12883
   D101       0.00176  -0.00008  -0.00061   0.00034  -0.00027   0.00149
   D102      -3.13562  -0.00006  -0.00044  -0.00030  -0.00075  -3.13637
   D103       3.12300  -0.00002  -0.00011  -0.00063  -0.00074   3.12226
   D104      -0.01438  -0.00001   0.00005  -0.00128  -0.00123  -0.01561
   D105      -0.00943   0.00001  -0.00044  -0.00082  -0.00127  -0.01069
   D106       3.03132  -0.00006   0.00023  -0.00351  -0.00330   3.02803
   D107       3.12786  -0.00001  -0.00061  -0.00016  -0.00077   3.12709
   D108      -0.11458  -0.00008   0.00007  -0.00285  -0.00280  -0.11738
   D109       1.49522   0.00004   0.00022   0.00301   0.00319   1.49841
   D110      -2.41445  -0.00002   0.00090   0.00468   0.00557  -2.40889
   D111      -0.56840   0.00008  -0.00027   0.00134   0.00107  -0.56732
   D112      -1.53126   0.00012  -0.00054   0.00600   0.00544  -1.52582
   D113       0.84226   0.00007   0.00015   0.00767   0.00781   0.85007
   D114       2.68831   0.00016  -0.00103   0.00433   0.00332   2.69163
   D115       0.50210  -0.00001   0.00380  -0.00021   0.00361   0.50572
   D116      -1.94150   0.00021   0.00347   0.00296   0.00643  -1.93507
   D117      -1.42430   0.00003   0.00008   0.00447   0.00457  -1.41973
   D118       2.50985   0.00005  -0.00062   0.00298   0.00237   2.51222
   D119       0.67951  -0.00006   0.00044   0.00644   0.00684   0.68635
   D120       0.73632   0.00000   0.00173   0.00464   0.00638   0.74270
   D121      -1.61272   0.00002   0.00104   0.00315   0.00418  -1.60853
   D122       2.84012  -0.00009   0.00210   0.00661   0.00865   2.84878
   D123       1.98793  -0.00035  -0.00128  -0.00702  -0.00827   1.97966
   D124      -2.55470  -0.00033  -0.00083  -0.00825  -0.00910  -2.56380
   D125       0.06906  -0.00018  -0.00142  -0.00787  -0.00927   0.05979
   D126       3.09013   0.00001  -0.00395   0.00479   0.00085   3.09098
   D127       1.04779   0.00007  -0.00464   0.00484   0.00022   1.04801
   D128      -1.07058   0.00002  -0.00362   0.00542   0.00181  -1.06876
   D129      -1.08867   0.00000  -0.00399   0.00469   0.00068  -1.08799
   D130      -3.13102   0.00006  -0.00467   0.00473   0.00006  -3.13097
   D131       1.03380   0.00001  -0.00365   0.00531   0.00165   1.03545
   D132       1.00117  -0.00001  -0.00386   0.00470   0.00083   1.00200
   D133      -1.04118   0.00005  -0.00454   0.00474   0.00021  -1.04097
   D134       3.12365   0.00000  -0.00353   0.00532   0.00180   3.12544
   D135       0.99620   0.00005   0.00175  -0.00232  -0.00057   0.99563
   D136      -1.09037   0.00004   0.00245  -0.00241   0.00003  -1.09034
   D137       3.11503   0.00009   0.00121  -0.00190  -0.00069   3.11433
   D138       3.13318  -0.00003   0.00272  -0.00203   0.00070   3.13389
   D139       1.04661  -0.00005   0.00342  -0.00212   0.00131   1.04792
   D140      -1.03118   0.00000   0.00219  -0.00160   0.00058  -1.03059
   D141      -1.13610  -0.00004   0.00258  -0.00238   0.00021  -1.13590
   D142       3.06051  -0.00005   0.00328  -0.00247   0.00081   3.06132
   D143       0.98272   0.00000   0.00205  -0.00195   0.00009   0.98281
   D144       1.31320  -0.00010  -0.00340  -0.00541  -0.00881   1.30439
   D145      -1.75999  -0.00007  -0.00523  -0.00621  -0.01142  -1.77141
   D146      -2.86051   0.00016  -0.00488  -0.00407  -0.00897  -2.86948
   D147       0.34949   0.00019  -0.00671  -0.00487  -0.01157   0.33791
   D148      -0.78139   0.00006  -0.00498  -0.00473  -0.00971  -0.79110
   D149       2.42861   0.00009  -0.00681  -0.00553  -0.01232   2.41629
   D150      -2.47473  -0.00009  -0.00014   0.00519   0.00514  -2.46959
   D151       0.59707  -0.00014   0.00177   0.00599   0.00783   0.60490
   D152       2.93003   0.00000  -0.00180   0.00263   0.00081   2.93084
   D153      -0.00546   0.00002   0.00050   0.00141   0.00189  -0.00357
   D154      -0.14240   0.00004  -0.00367   0.00187  -0.00179  -0.14420
   D155      -3.07789   0.00006  -0.00137   0.00065  -0.00071  -3.07860
         Item               Value     Threshold  Converged?
 Maximum Force            0.000631     0.000450     NO 
 RMS     Force            0.000115     0.000300     YES
 Maximum Displacement     0.077794     0.001800     NO 
 RMS     Displacement     0.016729     0.001200     NO 
 Predicted change in Energy=-2.590492D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.257215    0.308966    1.286992
      2          6           0       -5.227286    0.660823    0.138627
      3          6           0       -5.136874   -0.334196   -1.052673
      4          6           0       -3.719775   -0.364173   -1.579710
      5          8           0       -3.161553    0.617355   -2.137651
      6          8           0       -3.048654   -1.522240   -1.332634
      7          6           0       -1.476099    4.647640    1.928153
      8          6           0       -1.481349    4.372527    0.397877
      9          6           0       -0.517152    3.294611   -0.016131
     10          6           0       -0.690398    2.078392   -0.660222
     11          7           0        0.856870    3.366348    0.267340
     12          6           0        1.466158    2.227523   -0.178361
     13          7           0        0.550685    1.420320   -0.742185
     14          6           0        5.903286    0.913620    1.915519
     15          6           0        5.898898   -0.469305    1.209662
     16          6           0        4.800477   -0.550233    0.188751
     17          6           0        3.434535   -0.729078    0.336637
     18          7           0        4.987031   -0.285672   -1.176419
     19          6           0        3.769842   -0.298049   -1.806238
     20          7           0        2.809872   -0.557248   -0.904109
     21          1           0       -3.211938    0.352105    0.960530
     22          1           0       -4.460369   -0.698672    1.668617
     23          1           0       -4.380528    1.013330    2.120467
     24          1           0       -6.259664    0.657786    0.511787
     25          1           0       -5.020884    1.673165   -0.232784
     26          1           0       -5.428816   -1.340990   -0.739482
     27          1           0       -5.805278   -0.003375   -1.856361
     28          1           0       -1.722330    3.740630    2.492629
     29          1           0       -2.218986    5.415137    2.172463
     30          1           0       -0.500580    5.013361    2.276740
     31          1           0       -2.484678    4.068368    0.081726
     32          1           0       -1.256729    5.305387   -0.139785
     33          1           0       -1.591487    1.651942   -1.077438
     34          1           0        1.318427    4.136610    0.734795
     35          1           0        2.516576    2.018732   -0.070698
     36          1           0        6.057186    1.728311    1.196482
     37          1           0        4.954189    1.085514    2.436899
     38          1           0        6.709722    0.962287    2.656253
     39          1           0        5.757779   -1.259337    1.955911
     40          1           0        6.874687   -0.651916    0.740093
     41          1           0        2.864817   -0.978468    1.216381
     42          1           0        5.880960   -0.130013   -1.627152
     43          1           0        3.625853   -0.128072   -2.861156
     44          8           0       -0.668065   -1.058770   -2.113780
     45          1           0       -2.051600   -1.440622   -1.622004
     46          1           0       -0.964863   -0.424204   -2.803171
     47         29           0        0.842191   -0.539465   -1.135687
     48          6           0       -2.522232   -2.025292    3.740288
     49          1           0       -3.102954   -2.952755    3.831938
     50          1           0       -1.779391   -2.013586    4.549002
     51          1           0       -3.206703   -1.184324    3.901883
     52          6           0       -1.853991   -1.911410    2.355053
     53          1           0       -1.325345   -0.952083    2.277172
     54          1           0       -2.623875   -1.915460    1.576696
     55          6           0       -0.839890   -3.051758    2.033818
     56          1           0       -1.334270   -4.028444    2.110268
     57          1           0       -0.005198   -3.032713    2.743322
     58          6           0       -0.299908   -2.824494    0.632885
     59          8           0        0.559023   -1.892882    0.421716
     60          7           0       -0.792298   -3.560407   -0.386910
     61          1           0       -0.576085   -3.292388   -1.344583
     62          1           0       -1.508462   -4.258521   -0.233295
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1839640      0.1020462      0.0870779
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3159.6740413266 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19994 LenP2D=   75275.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000552   -0.000404   -0.000374 Ang=   0.09 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97476039     A.U. after   18 cycles
            NFock= 18  Conv=0.19D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19994 LenP2D=   75275.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000034596   -0.000054345   -0.000057259
      3        6           0.000031090    0.000097642    0.000186440
      4        6           0.000165148   -0.000182418   -0.000425167
      5        8          -0.000175456   -0.000137875    0.000344313
      6        8          -0.000497017    0.000001564    0.000304501
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000059107    0.000164036   -0.000093401
      9        6           0.000054049    0.000039135   -0.000154722
     10        6           0.000125942   -0.000122382    0.000246627
     11        7           0.000021483    0.000045102    0.000340487
     12        6           0.000049347   -0.000241414   -0.000267443
     13        7          -0.000215309    0.000043354   -0.000215317
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000012750   -0.000062191    0.000136664
     16        6          -0.000351412    0.000064931    0.000137482
     17        6           0.000272455   -0.000132030   -0.000123822
     18        7          -0.000049699    0.000158304   -0.000264938
     19        6           0.000064112    0.000397628    0.000100620
     20        7           0.000020389   -0.000433761    0.000173573
     21        1          -0.000055915   -0.000004024   -0.000026934
     22        1           0.000081292    0.000153901   -0.000121721
     23        1           0.000060382    0.000033014   -0.000033587
     24        1          -0.000013913    0.000022786   -0.000027598
     25        1          -0.000008571    0.000017043    0.000040186
     26        1           0.000008078    0.000008698   -0.000021607
     27        1           0.000026367   -0.000005338   -0.000054247
     28        1           0.000000774    0.000001374   -0.000005300
     29        1           0.000025147   -0.000004531    0.000054496
     30        1          -0.000023954    0.000048931    0.000030825
     31        1          -0.000018326   -0.000012459    0.000041167
     32        1          -0.000071076   -0.000049682   -0.000007090
     33        1           0.000034575   -0.000037003   -0.000143500
     34        1          -0.000033145   -0.000016871    0.000010065
     35        1           0.000051445   -0.000041530   -0.000019290
     36        1          -0.000032951   -0.000013219    0.000011070
     37        1          -0.000010946    0.000054019   -0.000018671
     38        1           0.000043902   -0.000029786    0.000028101
     39        1           0.000129235    0.000015075    0.000077776
     40        1          -0.000110541   -0.000054341   -0.000054438
     41        1          -0.000078591    0.000061660   -0.000006572
     42        1          -0.000002766   -0.000039042    0.000025942
     43        1          -0.000001414   -0.000017210   -0.000012877
     44        8          -0.000393428   -0.000254505   -0.000222537
     45        1           0.000478910    0.000360170   -0.000079213
     46        1           0.000356252   -0.000057769   -0.000070994
     47       29           0.000063693    0.000260220    0.000291074
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000030635    0.000019861    0.000036911
     50        1           0.000024637    0.000036047   -0.000058773
     51        1          -0.000028252   -0.000028506   -0.000029526
     52        6           0.000389238   -0.000261157    0.000109615
     53        1          -0.000119017    0.000003616    0.000083427
     54        1          -0.000157034    0.000251096   -0.000210787
     55        6          -0.000518734   -0.000081315    0.000033041
     56        1           0.000196782   -0.000163749   -0.000063227
     57        1          -0.000042507    0.000259227   -0.000044576
     58        6          -0.000209071   -0.000503894    0.000344145
     59        8           0.000603206    0.000465777   -0.000371988
     60        7          -0.000183933    0.000224650    0.000118637
     61        1           0.000059192   -0.000065700   -0.000149875
     62        1          -0.000057727    0.000034115    0.000027591
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000603206 RMS     0.000168026

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000602873 RMS     0.000092604
 Search for a local minimum.
 Step number   7 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
 DE= -2.31D-05 DEPred=-2.59D-05 R= 8.93D-01
 TightC=F SS=  1.41D+00  RLast= 9.75D-02 DXNew= 9.4962D-01 2.9250D-01
 Trust test= 8.93D-01 RLast= 9.75D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  0  0
     Eigenvalues ---    0.00089   0.00219   0.00230   0.00231   0.00241
     Eigenvalues ---    0.00247   0.00352   0.00426   0.00630   0.00735
     Eigenvalues ---    0.00833   0.01372   0.01421   0.01541   0.01660
     Eigenvalues ---    0.01755   0.01822   0.01862   0.01875   0.01972
     Eigenvalues ---    0.01996   0.02059   0.02142   0.02168   0.02271
     Eigenvalues ---    0.02283   0.02345   0.02375   0.02440   0.02574
     Eigenvalues ---    0.02899   0.03203   0.03430   0.03538   0.03674
     Eigenvalues ---    0.04082   0.04165   0.04374   0.04542   0.04628
     Eigenvalues ---    0.04703   0.04829   0.04960   0.05179   0.05306
     Eigenvalues ---    0.05326   0.05338   0.05377   0.05409   0.05415
     Eigenvalues ---    0.05485   0.05520   0.05525   0.05535   0.05738
     Eigenvalues ---    0.05863   0.06435   0.07186   0.08290   0.08541
     Eigenvalues ---    0.08632   0.08902   0.08999   0.09156   0.09516
     Eigenvalues ---    0.10769   0.11132   0.11539   0.12144   0.12311
     Eigenvalues ---    0.12380   0.12447   0.12697   0.12865   0.12990
     Eigenvalues ---    0.14037   0.14703   0.15090   0.15926   0.15987
     Eigenvalues ---    0.15993   0.15995   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16008   0.16014
     Eigenvalues ---    0.16050   0.16106   0.16461   0.18185   0.19143
     Eigenvalues ---    0.19863   0.20957   0.21698   0.21925   0.22193
     Eigenvalues ---    0.22479   0.22768   0.22960   0.23025   0.23309
     Eigenvalues ---    0.23719   0.24297   0.24571   0.25130   0.25210
     Eigenvalues ---    0.26740   0.27156   0.27279   0.27553   0.28012
     Eigenvalues ---    0.28360   0.28855   0.30293   0.30829   0.31652
     Eigenvalues ---    0.31999   0.33721   0.33838   0.33879   0.33888
     Eigenvalues ---    0.33891   0.33906   0.33932   0.33934   0.33959
     Eigenvalues ---    0.33994   0.34032   0.34060   0.34079   0.34094
     Eigenvalues ---    0.34102   0.34120   0.34125   0.34149   0.34190
     Eigenvalues ---    0.34237   0.34296   0.34333   0.34351   0.34814
     Eigenvalues ---    0.35961   0.36206   0.36350   0.36470   0.39243
     Eigenvalues ---    0.40060   0.40695   0.42576   0.42733   0.44823
     Eigenvalues ---    0.44993   0.45450   0.45581   0.45652   0.45782
     Eigenvalues ---    0.48753   0.49689   0.50109   0.51185   0.54258
     Eigenvalues ---    0.54475   0.55329   0.72019   0.760941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-7.29939887D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.66782   -0.28286   -0.82665    0.31495    0.12674
 Iteration  1 RMS(Cart)=  0.01828279 RMS(Int)=  0.00012667
 Iteration  2 RMS(Cart)=  0.00023222 RMS(Int)=  0.00000836
 New curvilinear step failed, DQL= 2.61D-07 SP=-1.31D-01.
 ITry= 1 IFail=1 DXMaxC= 9.02D-02 DCOld= 1.00D+10 DXMaxT= 5.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01761851 RMS(Int)=  0.00011780
 Iteration  2 RMS(Cart)=  0.00021606 RMS(Int)=  0.00000787
 New curvilinear step failed, DQL= 2.28D-07 SP=-1.37D-01.
 ITry= 2 IFail=1 DXMaxC= 8.70D-02 DCOld= 1.00D+10 DXMaxT= 5.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01695909 RMS(Int)=  0.00010929
 Iteration  2 RMS(Cart)=  0.00020058 RMS(Int)=  0.00000741
 New curvilinear step failed, DQL= 1.99D-07 SP=-1.43D-01.
 ITry= 3 IFail=1 DXMaxC= 8.39D-02 DCOld= 1.00D+10 DXMaxT= 5.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01630511 RMS(Int)=  0.00010115
 Iteration  2 RMS(Cart)=  0.00018577 RMS(Int)=  0.00000700
 New curvilinear step failed, DQL= 1.73D-07 SP=-1.46D-01.
 ITry= 4 IFail=1 DXMaxC= 8.08D-02 DCOld= 1.00D+10 DXMaxT= 5.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01565726 RMS(Int)=  0.00009337
 Iteration  2 RMS(Cart)=  0.00017174 RMS(Int)=  0.00000662
 New curvilinear step failed, DQL= 1.49D-07 SP=-1.45D-01.
 ITry= 5 IFail=1 DXMaxC= 7.76D-02 DCOld= 1.00D+10 DXMaxT= 5.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01501637 RMS(Int)=  0.00008596
 Iteration  2 RMS(Cart)=  0.00015824 RMS(Int)=  0.00000628
 New curvilinear step failed, DQL= 1.28D-07 SP=-1.54D-01.
 ITry= 6 IFail=1 DXMaxC= 7.45D-02 DCOld= 1.00D+10 DXMaxT= 5.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01438335 RMS(Int)=  0.00007891
 Iteration  2 RMS(Cart)=  0.00014540 RMS(Int)=  0.00000599
 New curvilinear step failed, DQL= 1.09D-07 SP=-1.60D-01.
 ITry= 7 IFail=1 DXMaxC= 7.13D-02 DCOld= 1.00D+10 DXMaxT= 5.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01375930 RMS(Int)=  0.00007221
 Iteration  2 RMS(Cart)=  0.00013324 RMS(Int)=  0.00000573
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000573
 ITry= 8 IFail=0 DXMaxC= 6.82D-02 DCOld= 1.00D+10 DXMaxT= 5.65D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00008   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00020   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00020   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00006  -0.00001   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00002   0.00001   0.00000   0.00000   8.60972
    Z7        3.88836   0.00002   0.00000   0.00000   0.00000   3.88836
   X14       11.06383  -0.00002   0.00001   0.00000   0.00000  11.06383
   Y14        1.34066   0.00001  -0.00001   0.00000   0.00000   1.34066
   Z14        3.96089   0.00009   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00008   0.00001   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00002   0.00000   0.00000   0.00000   6.94882
    R1        2.91752   0.00002  -0.00014   0.00020  -0.00009   2.91743
    R2        2.07099  -0.00005   0.00038  -0.00023   0.00031   2.07130
    R3        2.07202  -0.00020  -0.00053  -0.00001  -0.00053   2.07149
    R4        2.07527  -0.00001   0.00008  -0.00007   0.00006   2.07533
    R5        2.93816  -0.00003  -0.00036   0.00013  -0.00032   2.93784
    R6        2.07445   0.00000   0.00005  -0.00006   0.00003   2.07448
    R7        2.07473   0.00000  -0.00004   0.00005  -0.00002   2.07471
    R8        2.85770   0.00002   0.00015   0.00018   0.00021   2.85791
    R9        2.06746  -0.00002  -0.00004   0.00004  -0.00003   2.06743
   R10        2.07192   0.00002   0.00008   0.00002   0.00008   2.07200
   R11        2.38008  -0.00017   0.00004  -0.00015   0.00001   2.38009
   R12        2.57209  -0.00022  -0.00018   0.00007  -0.00014   2.57195
   R13        4.76316   0.00015   0.00249   0.00765   0.00479   4.76795
   R14        1.96796   0.00040   0.00053   0.00158   0.00101   1.96897
   R15        2.93818   0.00007   0.00016  -0.00012   0.00012   2.93830
   R16        2.07176   0.00000  -0.00004   0.00007  -0.00003   2.07173
   R17        2.07063  -0.00001  -0.00001  -0.00003   0.00000   2.07063
   R18        2.07604   0.00000   0.00002   0.00010   0.00004   2.07607
   R19        2.84275   0.00015   0.00044  -0.00005   0.00042   2.84318
   R20        2.06934   0.00001  -0.00012   0.00017  -0.00007   2.06928
   R21        2.07849  -0.00006  -0.00002  -0.00015  -0.00006   2.07843
   R22        2.62125   0.00007  -0.00002   0.00015   0.00003   2.62128
   R23        2.65467   0.00013   0.00009   0.00014   0.00013   2.65480
   R24        2.65912  -0.00026  -0.00038  -0.00003  -0.00040   2.65872
   R25        2.04221   0.00004  -0.00008   0.00010  -0.00005   2.04216
   R26        2.58195   0.00022   0.00009   0.00007   0.00011   2.58206
   R27        1.91306  -0.00002  -0.00007   0.00001  -0.00007   1.91299
   R28        2.54066  -0.00014  -0.00026   0.00012  -0.00023   2.54043
   R29        2.03404   0.00006   0.00012  -0.00010   0.00009   2.03413
   R30        3.81733  -0.00028   0.00154  -0.00028   0.00145   3.81878
   R31        2.93409  -0.00003   0.00014  -0.00008   0.00013   2.93422
   R32        2.07390  -0.00002  -0.00002   0.00006  -0.00001   2.07389
   R33        2.07196   0.00001   0.00003   0.00009   0.00004   2.07201
   R34        2.07129   0.00005   0.00012  -0.00002   0.00013   2.07142
   R35        2.83795   0.00010  -0.00018  -0.00027  -0.00026   2.83769
   R36        2.07091   0.00002   0.00026  -0.00033   0.00016   2.07107
   R37        2.07527  -0.00007  -0.00041   0.00030  -0.00032   2.07494
   R38        2.61824  -0.00020  -0.00038  -0.00006  -0.00040   2.61784
   R39        2.65134   0.00020   0.00059   0.00017   0.00064   2.65198
   R40        2.64506  -0.00007   0.00062  -0.00010   0.00059   2.64565
   R41        2.03593   0.00002   0.00004  -0.00008   0.00002   2.03595
   R42        2.58994  -0.00016  -0.00029   0.00005  -0.00027   2.58967
   R43        1.91460  -0.00002  -0.00004   0.00003  -0.00004   1.91456
   R44        2.53714   0.00001  -0.00028  -0.00004  -0.00029   2.53684
   R45        2.03747   0.00001   0.00009  -0.00003   0.00007   2.03754
   R46        3.74419  -0.00006   0.00108  -0.00011   0.00105   3.74524
   R47        2.86705  -0.00012  -0.00431  -0.00258  -0.00508   2.86196
   R48        1.85734  -0.00012  -0.00035   0.00006  -0.00033   1.85701
   R49        3.53900   0.00014  -0.00013   0.00118   0.00023   3.53923
   R50        3.93564  -0.00024  -0.00252  -0.00160  -0.00300   3.93264
   R51        2.07511  -0.00003  -0.00004  -0.00001  -0.00005   2.07506
   R52        2.07523  -0.00003   0.00003  -0.00002   0.00002   2.07526
   R53        2.07168  -0.00001  -0.00002   0.00003  -0.00002   2.07166
   R54        2.91434  -0.00007  -0.00056   0.00019  -0.00049   2.91385
   R55        2.07512  -0.00006  -0.00077   0.00026  -0.00070   2.07443
   R56        2.06886   0.00027   0.00044  -0.00003   0.00043   2.06930
   R57        2.94700  -0.00014   0.00017  -0.00065  -0.00002   2.94697
   R58        2.07369   0.00005   0.00033  -0.00019   0.00027   2.07395
   R59        2.07050  -0.00006   0.00001   0.00012   0.00004   2.07054
   R60        2.86955  -0.00006  -0.00043   0.00033  -0.00033   2.86922
   R61        2.42759   0.00060   0.00019   0.00035   0.00029   2.42788
   R62        2.55218  -0.00003   0.00026  -0.00059   0.00008   2.55226
   R63        1.92318   0.00013   0.00028  -0.00010   0.00025   1.92343
   R64        1.91213   0.00002  -0.00002  -0.00001  -0.00003   1.91210
    A1        1.94846  -0.00008  -0.00021  -0.00045  -0.00035   1.94811
    A2        1.93040   0.00000  -0.00023   0.00032  -0.00014   1.93027
    A3        1.92601   0.00004   0.00040   0.00009   0.00043   1.92644
    A4        1.89291   0.00000   0.00011   0.00003   0.00012   1.89303
    A5        1.88382   0.00000  -0.00019  -0.00023  -0.00026   1.88356
    A6        1.88017   0.00004   0.00013   0.00026   0.00021   1.88038
    A7        1.96874  -0.00010  -0.00043   0.00000  -0.00043   1.96831
    A8        1.91499   0.00006   0.00028  -0.00008   0.00025   1.91524
    A9        1.92159   0.00000  -0.00009   0.00010  -0.00006   1.92153
   A10        1.88954   0.00001   0.00013  -0.00014   0.00009   1.88963
   A11        1.89648   0.00006   0.00007   0.00035   0.00017   1.89666
   A12        1.86957  -0.00003   0.00007  -0.00025   0.00000   1.86957
   A13        1.91157   0.00010   0.00066   0.00012   0.00070   1.91227
   A14        1.93271  -0.00004  -0.00005  -0.00004  -0.00006   1.93265
   A15        1.91038   0.00003  -0.00016   0.00028  -0.00008   1.91030
   A16        1.90878  -0.00003  -0.00007  -0.00014  -0.00011   1.90867
   A17        1.89842  -0.00007  -0.00038  -0.00006  -0.00040   1.89802
   A18        1.90163   0.00001  -0.00002  -0.00017  -0.00007   1.90155
   A19        2.15829  -0.00007  -0.00013  -0.00013  -0.00017   2.15812
   A20        1.99946   0.00001  -0.00041   0.00065  -0.00021   1.99925
   A21        2.12344   0.00005   0.00045  -0.00062   0.00027   2.12372
   A22        1.75300   0.00011  -0.00035  -0.00005  -0.00037   1.75263
   A23        1.93366  -0.00021  -0.00168   0.00162  -0.00119   1.93247
   A24        1.93864  -0.00002   0.00018  -0.00006   0.00017   1.93881
   A25        1.91888   0.00007   0.00050  -0.00024   0.00042   1.91930
   A26        1.95433   0.00004   0.00017   0.00027   0.00025   1.95458
   A27        1.88853  -0.00003  -0.00016  -0.00001  -0.00017   1.88837
   A28        1.88754   0.00000  -0.00005   0.00030   0.00004   1.88759
   A29        1.87350  -0.00007  -0.00069  -0.00026  -0.00077   1.87273
   A30        1.97740   0.00005  -0.00056   0.00026  -0.00050   1.97690
   A31        1.91388  -0.00005  -0.00067   0.00017  -0.00061   1.91327
   A32        1.90748   0.00001   0.00058  -0.00009   0.00056   1.90803
   A33        1.88471  -0.00002  -0.00005  -0.00018  -0.00010   1.88461
   A34        1.92016   0.00001   0.00107  -0.00033   0.00098   1.92114
   A35        1.85622   0.00000  -0.00038   0.00016  -0.00034   1.85588
   A36        2.31313  -0.00007   0.00059  -0.00030   0.00050   2.31364
   A37        2.13505   0.00013  -0.00032   0.00002  -0.00033   2.13473
   A38        1.83448  -0.00005  -0.00029   0.00023  -0.00022   1.83426
   A39        1.90386   0.00005   0.00020  -0.00018   0.00014   1.90400
   A40        2.25158   0.00016   0.00067   0.00011   0.00072   2.25230
   A41        2.12748  -0.00021  -0.00086   0.00002  -0.00087   2.12662
   A42        1.90475  -0.00008   0.00010  -0.00017   0.00005   1.90480
   A43        2.18704   0.00002  -0.00018   0.00000  -0.00018   2.18686
   A44        2.19136   0.00006   0.00006   0.00019   0.00012   2.19149
   A45        1.91090  -0.00005  -0.00013   0.00004  -0.00013   1.91077
   A46        2.17031   0.00006   0.00034  -0.00018   0.00029   2.17059
   A47        2.20185  -0.00002  -0.00022   0.00010  -0.00019   2.20166
   A48        1.87062   0.00013   0.00011   0.00014   0.00016   1.87078
   A49        2.20475  -0.00002   0.00073   0.00074   0.00094   2.20569
   A50        2.17234  -0.00013  -0.00006  -0.00090  -0.00032   2.17202
   A51        1.94307  -0.00001   0.00084   0.00011   0.00088   1.94395
   A52        1.93197   0.00006  -0.00032   0.00013  -0.00028   1.93169
   A53        1.92715  -0.00005  -0.00027  -0.00009  -0.00030   1.92684
   A54        1.89290  -0.00004   0.00000  -0.00013  -0.00003   1.89287
   A55        1.88245   0.00003  -0.00035  -0.00007  -0.00037   1.88208
   A56        1.88447   0.00001   0.00008   0.00003   0.00009   1.88456
   A57        1.93811  -0.00001   0.00038  -0.00024   0.00031   1.93842
   A58        1.91017  -0.00002  -0.00026  -0.00010  -0.00028   1.90989
   A59        1.91769   0.00005   0.00005   0.00062   0.00025   1.91794
   A60        1.90697   0.00013  -0.00001  -0.00089  -0.00027   1.90671
   A61        1.92865  -0.00011  -0.00043   0.00068  -0.00022   1.92843
   A62        1.86055  -0.00003   0.00023  -0.00008   0.00020   1.86075
   A63        2.28561   0.00018   0.00070   0.00098   0.00099   2.28660
   A64        2.15801  -0.00018  -0.00113  -0.00092  -0.00141   2.15660
   A65        1.83308   0.00000   0.00008   0.00005   0.00009   1.83317
   A66        1.90659  -0.00001  -0.00032   0.00032  -0.00022   1.90636
   A67        2.26318   0.00008  -0.00012   0.00021  -0.00006   2.26312
   A68        2.11327  -0.00007   0.00045  -0.00050   0.00030   2.11356
   A69        1.90429  -0.00002   0.00007  -0.00050  -0.00008   1.90422
   A70        2.18850  -0.00002   0.00042   0.00005   0.00043   2.18893
   A71        2.19019   0.00004  -0.00050   0.00042  -0.00037   2.18982
   A72        1.90495  -0.00004  -0.00013   0.00062   0.00006   1.90501
   A73        2.17342   0.00002  -0.00005  -0.00022  -0.00011   2.17331
   A74        2.20480   0.00002   0.00017  -0.00040   0.00005   2.20486
   A75        1.87572   0.00007   0.00032  -0.00052   0.00016   1.87588
   A76        2.15066   0.00006  -0.00116  -0.00002  -0.00118   2.14949
   A77        2.25211  -0.00014   0.00050   0.00037   0.00060   2.25271
   A78        1.68553   0.00013   0.00319   0.00225   0.00386   1.68939
   A79        2.25997  -0.00014  -0.00522  -0.00309  -0.00612   2.25386
   A80        2.01620  -0.00008   0.00046  -0.00007   0.00043   2.01663
   A81        1.92278  -0.00021  -0.00325  -0.00240  -0.00394   1.91884
   A82        1.70041  -0.00011  -0.00072  -0.00102  -0.00103   1.69938
   A83        1.82801   0.00004   0.00074   0.00057   0.00091   1.82892
   A84        2.05463  -0.00007   0.00189   0.00093   0.00217   2.05680
   A85        2.60495   0.00009   0.00111   0.00077   0.00134   2.60629
   A86        1.61260   0.00002  -0.00095  -0.00124  -0.00132   1.61128
   A87        1.67168   0.00000  -0.00145   0.00035  -0.00133   1.67034
   A88        1.88102   0.00002   0.00005  -0.00008   0.00002   1.88104
   A89        1.88117  -0.00002   0.00003  -0.00019  -0.00002   1.88115
   A90        1.94603   0.00006  -0.00016   0.00030  -0.00007   1.94596
   A91        1.88137   0.00004   0.00008  -0.00004   0.00007   1.88144
   A92        1.94720  -0.00009  -0.00018  -0.00018  -0.00024   1.94696
   A93        1.92441   0.00000   0.00019   0.00017   0.00024   1.92465
   A94        1.91433  -0.00007   0.00043  -0.00054   0.00027   1.91460
   A95        1.91093   0.00009   0.00051   0.00036   0.00062   1.91155
   A96        1.99632  -0.00019  -0.00075   0.00044  -0.00062   1.99570
   A97        1.86643  -0.00009  -0.00039  -0.00053  -0.00055   1.86589
   A98        1.88721   0.00014   0.00062  -0.00021   0.00056   1.88776
   A99        1.88403   0.00013  -0.00043   0.00042  -0.00030   1.88373
   A100       1.92145   0.00019   0.00054   0.00043   0.00067   1.92212
   A101       1.92761  -0.00021  -0.00023  -0.00039  -0.00035   1.92726
   A102       1.88793   0.00016   0.00096  -0.00007   0.00095   1.88888
   A103       1.88975   0.00005  -0.00027   0.00006  -0.00026   1.88949
   A104       1.93659  -0.00015  -0.00043   0.00014  -0.00038   1.93620
   A105       1.90066  -0.00004  -0.00060  -0.00018  -0.00065   1.90001
   A106       2.09204   0.00010  -0.00060   0.00030  -0.00050   2.09153
   A107       2.07766  -0.00016   0.00035   0.00023   0.00042   2.07807
   A108       2.11158   0.00006   0.00026  -0.00056   0.00009   2.11166
   A109       2.32555  -0.00007   0.00080   0.00091   0.00107   2.32662
   A110       2.08242   0.00012  -0.00049   0.00014  -0.00044   2.08198
   A111       2.11689  -0.00009  -0.00001  -0.00042  -0.00013   2.11676
   A112       2.06568  -0.00002   0.00060  -0.00004   0.00059   2.06627
   A113       2.95646   0.00016   0.00205   0.00007   0.00207   2.95852
   A114       3.13287   0.00009   0.00426  -0.00216   0.00362   3.13649
    D1        1.08326  -0.00001  -0.00017   0.00106   0.00014   1.08340
    D2       -3.09185  -0.00001  -0.00010   0.00082   0.00015  -3.09170
    D3       -1.03839  -0.00001   0.00010   0.00054   0.00026  -1.03813
    D4       -1.02621   0.00004  -0.00001   0.00111   0.00032  -1.02588
    D5        1.08187   0.00004   0.00006   0.00088   0.00032   1.08220
    D6        3.13533   0.00004   0.00026   0.00059   0.00044   3.13577
    D7       -3.10496  -0.00003  -0.00028   0.00054  -0.00012  -3.10508
    D8       -0.99688  -0.00004  -0.00021   0.00030  -0.00012  -0.99700
    D9        1.05658  -0.00004  -0.00001   0.00001   0.00000   1.05657
   D10       -1.00796   0.00001  -0.00104  -0.00002  -0.00105  -1.00901
   D11        1.09852   0.00001  -0.00072  -0.00013  -0.00076   1.09776
   D12       -3.08783   0.00002  -0.00088  -0.00019  -0.00094  -3.08877
   D13       -3.13050  -0.00001  -0.00120   0.00018  -0.00115  -3.13165
   D14       -1.02402  -0.00001  -0.00088   0.00007  -0.00086  -1.02488
   D15        1.07281   0.00000  -0.00104   0.00001  -0.00104   1.07177
   D16        1.12784  -0.00001  -0.00140   0.00036  -0.00129   1.12655
   D17       -3.04886  -0.00001  -0.00108   0.00025  -0.00100  -3.04986
   D18       -0.95203   0.00000  -0.00124   0.00019  -0.00118  -0.95321
   D19       -1.15233   0.00001  -0.00053  -0.00103  -0.00084  -1.15317
   D20        1.92233  -0.00008  -0.00183  -0.00269  -0.00263   1.91970
   D21        3.00990   0.00001  -0.00085  -0.00098  -0.00115   3.00875
   D22       -0.19863  -0.00008  -0.00214  -0.00263  -0.00293  -0.20157
   D23        0.93491   0.00006  -0.00056  -0.00066  -0.00076   0.93415
   D24       -2.27362  -0.00003  -0.00186  -0.00232  -0.00255  -2.27617
   D25       -3.07007   0.00003   0.00027   0.00033   0.00036  -3.06971
   D26        0.14306   0.00012   0.00168   0.00206   0.00229   0.14535
   D27       -3.02926   0.00001   0.00238  -0.00280   0.00154  -3.02772
   D28        0.04688  -0.00009   0.00109  -0.00440  -0.00023   0.04665
   D29       -0.63629  -0.00003  -0.00050   0.00155  -0.00004  -0.63633
   D30       -0.52206   0.00002  -0.00035   0.00240   0.00037  -0.52169
   D31        1.69991  -0.00001   0.00109   0.00240   0.00181   1.70172
   D32       -1.01885   0.00003   0.00368   0.00078   0.00390  -1.01495
   D33        1.08807   0.00000   0.00276   0.00085   0.00300   1.09107
   D34        3.11647  -0.00002   0.00225   0.00109   0.00257   3.11904
   D35       -3.10865   0.00003   0.00343   0.00099   0.00373  -3.10493
   D36       -1.00173   0.00000   0.00251   0.00106   0.00283  -0.99890
   D37        1.02667  -0.00002   0.00200   0.00130   0.00240   1.02907
   D38        1.09350   0.00004   0.00385   0.00130   0.00425   1.09775
   D39       -3.08276   0.00001   0.00293   0.00137   0.00335  -3.07941
   D40       -1.05437  -0.00001   0.00242   0.00161   0.00292  -1.05145
   D41        2.10606  -0.00004   0.00745   0.00641   0.00938   2.11544
   D42       -0.99522   0.00001   0.00863   0.00803   0.01104  -0.98417
   D43       -0.01729   0.00001   0.00870   0.00615   0.01054  -0.00675
   D44       -3.11857   0.00005   0.00988   0.00777   0.01221  -3.10636
   D45       -2.03627   0.00001   0.00861   0.00623   0.01048  -2.02580
   D46        1.14563   0.00006   0.00979   0.00785   0.01215   1.15778
   D47       -3.08889  -0.00004   0.00164  -0.00204   0.00104  -3.08785
   D48        0.07741  -0.00003   0.00123   0.00027   0.00130   0.07871
   D49        0.01742  -0.00008   0.00061  -0.00346  -0.00043   0.01700
   D50       -3.09946  -0.00007   0.00020  -0.00115  -0.00016  -3.09963
   D51        3.09817   0.00006  -0.00117   0.00325  -0.00020   3.09796
   D52       -0.03482   0.00000  -0.00006   0.00086   0.00019  -0.03462
   D53       -0.01266   0.00010  -0.00029   0.00449   0.00105  -0.01161
   D54        3.13754   0.00004   0.00082   0.00210   0.00145   3.13899
   D55       -0.01610   0.00003  -0.00072   0.00121  -0.00035  -0.01646
   D56        2.85068  -0.00004   0.00223   0.00096   0.00252   2.85320
   D57        3.10287   0.00003  -0.00031  -0.00090  -0.00057   3.10231
   D58       -0.31353  -0.00004   0.00264  -0.00115   0.00231  -0.31122
   D59       -0.17712   0.00005   0.01049   0.01018   0.01355  -0.16356
   D60        0.00299  -0.00008  -0.00015  -0.00392  -0.00132   0.00168
   D61       -3.12199  -0.00003   0.00070  -0.00149   0.00025  -3.12174
   D62        3.13595  -0.00002  -0.00126  -0.00153  -0.00172   3.13423
   D63        0.01097   0.00003  -0.00042   0.00091  -0.00014   0.01082
   D64        0.00792   0.00003   0.00052   0.00168   0.00102   0.00894
   D65       -2.86528   0.00007  -0.00251   0.00160  -0.00203  -2.86731
   D66        3.13253  -0.00002  -0.00033  -0.00082  -0.00058   3.13194
   D67        0.25933   0.00003  -0.00337  -0.00090  -0.00363   0.25569
   D68       -3.06738   0.00009  -0.00214   0.00013  -0.00209  -3.06947
   D69        0.44932   0.00004  -0.00376  -0.00052  -0.00390   0.44543
   D70       -1.38021   0.00004  -0.00326  -0.00167  -0.00375  -1.38396
   D71       -0.24567   0.00005   0.00135   0.00005   0.00138  -0.24429
   D72       -3.01215   0.00000  -0.00027  -0.00059  -0.00043  -3.01258
   D73        1.44150   0.00000   0.00023  -0.00174  -0.00028   1.44122
   D74       -1.04885   0.00008   0.00216  -0.00215   0.00151  -1.04733
   D75        3.12757  -0.00005   0.00208  -0.00082   0.00183   3.12940
   D76        1.09022  -0.00003   0.00192  -0.00102   0.00161   1.09183
   D77        1.05804   0.00007   0.00251  -0.00215   0.00187   1.05991
   D78       -1.04873  -0.00007   0.00243  -0.00082   0.00220  -1.04653
   D79       -3.08608  -0.00005   0.00227  -0.00102   0.00197  -3.08411
   D80       -3.13932   0.00009   0.00223  -0.00208   0.00161  -3.13772
   D81        1.03709  -0.00005   0.00215  -0.00075   0.00193   1.03902
   D82       -1.00026  -0.00003   0.00199  -0.00095   0.00170  -0.99856
   D83       -1.33282  -0.00008  -0.02357  -0.01843  -0.02910  -1.36192
   D84        1.66755  -0.00007  -0.02742  -0.01717  -0.03257   1.63498
   D85        0.77583  -0.00003  -0.02363  -0.01929  -0.02942   0.74641
   D86       -2.50698  -0.00002  -0.02748  -0.01803  -0.03290  -2.53988
   D87        2.81765  -0.00006  -0.02361  -0.01952  -0.02947   2.78819
   D88       -0.46516  -0.00005  -0.02747  -0.01827  -0.03294  -0.49810
   D89        3.00515   0.00003  -0.00258  -0.00100  -0.00289   3.00225
   D90       -0.15554   0.00003  -0.00241   0.00060  -0.00224  -0.15778
   D91       -0.01482   0.00003   0.00082  -0.00201   0.00021  -0.01461
   D92        3.10768   0.00004   0.00099  -0.00041   0.00087   3.10854
   D93       -3.02298  -0.00002   0.00286   0.00002   0.00286  -3.02012
   D94        0.13941  -0.00001   0.00330   0.00140   0.00372   0.14313
   D95        0.00832   0.00000  -0.00008   0.00110   0.00025   0.00858
   D96       -3.11247   0.00001   0.00036   0.00247   0.00111  -3.11136
   D97        0.01617  -0.00006  -0.00127   0.00221  -0.00060   0.01557
   D98       -3.02993   0.00003   0.00229   0.00397   0.00348  -3.02645
   D99       -3.10826  -0.00006  -0.00142   0.00077  -0.00119  -3.10945
   D100       0.12883   0.00003   0.00214   0.00253   0.00289   0.13172
   D101       0.00149  -0.00004  -0.00072   0.00025  -0.00064   0.00085
   D102      -3.13637   0.00000  -0.00073   0.00033  -0.00063  -3.13701
   D103       3.12226  -0.00005  -0.00114  -0.00113  -0.00148   3.12077
   D104      -0.01561  -0.00001  -0.00116  -0.00105  -0.00148  -0.01708
   D105      -0.01069   0.00006   0.00121  -0.00149   0.00076  -0.00993
   D106       3.02803  -0.00003  -0.00274  -0.00342  -0.00377   3.02425
   D107       3.12709   0.00002   0.00122  -0.00157   0.00075   3.12784
   D108      -0.11738  -0.00006  -0.00272  -0.00350  -0.00378  -0.12116
   D109       1.49841   0.00003   0.00186   0.00545   0.00349   1.50190
   D110      -2.40889   0.00003   0.00419   0.00593   0.00597  -2.40292
   D111      -0.56732   0.00011   0.00018   0.00484   0.00163  -0.56569
   D112      -1.52582   0.00013   0.00627   0.00768   0.00857  -1.51725
   D113       0.85007   0.00013   0.00860   0.00815   0.01105   0.86112
   D114       2.69163   0.00021   0.00459   0.00706   0.00671   2.69835
   D115       0.50572  -0.00011  -0.00162  -0.00138  -0.00205   0.50367
   D116      -1.93507   0.00003   0.00216   0.00082   0.00241  -1.93266
   D117      -1.41973   0.00006   0.00431   0.00299   0.00521  -1.41452
   D118       2.51222   0.00008   0.00215   0.00278   0.00299   2.51521
   D119       0.68635   0.00000   0.00601   0.00427   0.00729   0.69364
   D120       0.74270   0.00001   0.00452   0.00327   0.00551   0.74821
   D121      -1.60853   0.00003   0.00236   0.00306   0.00328  -1.60525
   D122       2.84878  -0.00005   0.00621   0.00455   0.00759   2.85637
   D123       1.97966  -0.00016  -0.00715  -0.00802  -0.00955   1.97011
   D124      -2.56380  -0.00029  -0.00823  -0.00972  -0.01115  -2.57495
   D125       0.05979  -0.00019  -0.00772  -0.00917  -0.01047   0.04932
   D126       3.09098  -0.00001   0.00223   0.00583   0.00398   3.09497
   D127       1.04801   0.00009   0.00216   0.00657   0.00413   1.05214
   D128      -1.06876   0.00000   0.00284   0.00546   0.00449  -1.06428
   D129      -1.08799  -0.00001   0.00206   0.00581   0.00380  -1.08419
   D130      -3.13097   0.00009   0.00198   0.00655   0.00395  -3.12702
   D131       1.03545   0.00000   0.00267   0.00544   0.00430   1.03975
   D132       1.00200  -0.00002   0.00217   0.00575   0.00390   1.00590
   D133      -1.04097   0.00008   0.00210   0.00650   0.00404  -1.03693
   D134       3.12544  -0.00002   0.00278   0.00539   0.00440   3.12984
   D135       0.99563   0.00006   0.00211  -0.00030   0.00202   0.99765
   D136      -1.09034   0.00001   0.00227  -0.00040   0.00214  -1.08820
   D137       3.11433   0.00009   0.00254   0.00009   0.00256   3.11689
   D138       3.13389  -0.00004   0.00263  -0.00085   0.00237   3.13626
   D139       1.04792  -0.00009   0.00278  -0.00095   0.00249   1.05041
   D140      -1.03059  -0.00002   0.00305  -0.00046   0.00291  -1.02769
   D141      -1.13590  -0.00001   0.00227  -0.00136   0.00186  -1.13403
   D142       3.06132  -0.00006   0.00242  -0.00146   0.00198   3.06330
   D143       0.98281   0.00002   0.00269  -0.00097   0.00240   0.98521
   D144       1.30439  -0.00012  -0.00342   0.00521  -0.00186   1.30253
   D145      -1.77141  -0.00003  -0.00359   0.00581  -0.00185  -1.77325
   D146      -2.86948   0.00012  -0.00239   0.00578  -0.00066  -2.87014
   D147       0.33791   0.00021  -0.00256   0.00639  -0.00064   0.33727
   D148      -0.79110   0.00006  -0.00337   0.00582  -0.00162  -0.79272
   D149       2.41629   0.00015  -0.00354   0.00643  -0.00160   2.41468
   D150      -2.46959  -0.00003   0.00485   0.00527   0.00642  -2.46316
   D151       0.60490  -0.00013   0.00502   0.00468   0.00642   0.61132
   D152       2.93084   0.00003   0.00120   0.00015   0.00125   2.93209
   D153      -0.00357   0.00000   0.00048   0.00198   0.00107  -0.00249
   D154      -0.14420   0.00012   0.00107   0.00074   0.00129  -0.14291
   D155      -3.07860   0.00009   0.00034   0.00256   0.00111  -3.07749
         Item               Value     Threshold  Converged?
 Maximum Force            0.000600     0.000450     NO 
 RMS     Force            0.000093     0.000300     YES
 Maximum Displacement     0.068207     0.001800     NO 
 RMS     Displacement     0.013748     0.001200     NO 
 Predicted change in Energy=-1.886055D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.247863    0.316339    1.292744
      2          6           0       -5.219887    0.667482    0.145874
      3          6           0       -5.133960   -0.330833   -1.042774
      4          6           0       -3.718570   -0.364617   -1.574466
      5          8           0       -3.161132    0.614220   -2.137895
      6          8           0       -3.047652   -1.521830   -1.323290
      7          6           0       -1.467126    4.657550    1.918189
      8          6           0       -1.481867    4.371892    0.389842
      9          6           0       -0.518680    3.292041   -0.022286
     10          6           0       -0.692428    2.075130   -0.664967
     11          7           0        0.854950    3.361795    0.263919
     12          6           0        1.463474    2.221836   -0.180094
     13          7           0        0.547635    1.415218   -0.743872
     14          6           0        5.913727    0.926465    1.897938
     15          6           0        5.890155   -0.469243    1.217948
     16          6           0        4.794324   -0.552583    0.194653
     17          6           0        3.428944   -0.737742    0.337873
     18          7           0        4.983588   -0.279575   -1.168828
     19          6           0        3.768233   -0.293028   -1.801841
     20          7           0        2.807045   -0.561691   -0.904020
     21          1           0       -3.203230    0.356711    0.963335
     22          1           0       -4.452095   -0.689824    1.676866
     23          1           0       -4.367274    1.022839    2.125021
     24          1           0       -6.251483    0.667612    0.521244
     25          1           0       -5.012093    1.678435   -0.228502
     26          1           0       -5.426452   -1.336323   -0.725984
     27          1           0       -5.804205   -0.001336   -1.845531
     28          1           0       -1.704728    3.753323    2.490746
     29          1           0       -2.211887    5.423079    2.162967
     30          1           0       -0.491200    5.030896    2.257494
     31          1           0       -2.486793    4.063576    0.083048
     32          1           0       -1.263244    5.301258   -0.156212
     33          1           0       -1.592884    1.648780   -1.083585
     34          1           0        1.316520    4.131454    0.732269
     35          1           0        2.513329    2.011154   -0.070156
     36          1           0        6.081224    1.725853    1.164910
     37          1           0        4.966234    1.121753    2.414019
     38          1           0        6.719456    0.976665    2.639437
     39          1           0        5.733810   -1.242711    1.978501
     40          1           0        6.864362   -0.676007    0.755565
     41          1           0        2.857889   -0.993647    1.214888
     42          1           0        5.877969   -0.118643   -1.616761
     43          1           0        3.626408   -0.117100   -2.856118
     44          8           0       -0.671289   -1.065992   -2.115509
     45          1           0       -2.050824   -1.440949   -1.615553
     46          1           0       -0.966328   -0.434402   -2.808131
     47         29           0        0.839097   -0.545203   -1.138172
     48          6           0       -2.506634   -2.011733    3.747492
     49          1           0       -3.088263   -2.937917    3.845771
     50          1           0       -1.758699   -1.998629    4.551493
     51          1           0       -3.188739   -1.169144    3.910581
     52          6           0       -1.846694   -1.903732    2.358105
     53          1           0       -1.313654   -0.947705    2.274962
     54          1           0       -2.621192   -1.904894    1.584003
     55          6           0       -0.841310   -3.050678    2.033049
     56          1           0       -1.340949   -4.024626    2.112229
     57          1           0       -0.003499   -3.036231    2.739014
     58          6           0       -0.304936   -2.828537    0.630099
     59          8           0        0.558094   -1.901388    0.415088
     60          7           0       -0.804154   -3.563392   -0.387195
     61          1           0       -0.588352   -3.298048   -1.345847
     62          1           0       -1.523987   -4.257000   -0.230443
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1839677      0.1022055      0.0871628
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3160.7416253500 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19999 LenP2D=   75320.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.64D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000925   -0.000460    0.000217 Ang=   0.12 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97478243     A.U. after   18 cycles
            NFock= 18  Conv=0.24D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19999 LenP2D=   75320.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000030876   -0.000030155   -0.000009439
      3        6          -0.000060995    0.000072803   -0.000069825
      4        6           0.000008774   -0.000131357   -0.000095626
      5        8          -0.000202259   -0.000163132    0.000262868
      6        8          -0.000438530    0.000149729    0.000273704
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000005141    0.000038566   -0.000013246
      9        6           0.000106298    0.000065637    0.000010552
     10        6          -0.000000029   -0.000133257    0.000177857
     11        7           0.000053250    0.000077369    0.000199561
     12        6           0.000094815   -0.000239449   -0.000035853
     13        7          -0.000095111   -0.000111329   -0.000463863
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000049003   -0.000112677    0.000160760
     16        6          -0.000200049    0.000152623    0.000081113
     17        6           0.000230559   -0.000140683   -0.000270454
     18        7          -0.000012500    0.000167120   -0.000168848
     19        6           0.000059010    0.000297989    0.000055317
     20        7          -0.000235441   -0.000307384    0.000369107
     21        1          -0.000163927   -0.000020716    0.000008415
     22        1           0.000044702    0.000010219   -0.000045310
     23        1           0.000027270    0.000020939   -0.000052592
     24        1           0.000001644    0.000012508   -0.000028934
     25        1          -0.000022458    0.000032056    0.000022646
     26        1          -0.000004435   -0.000003716   -0.000011041
     27        1           0.000011028   -0.000017217   -0.000027294
     28        1          -0.000013307   -0.000019558   -0.000010205
     29        1           0.000010244   -0.000009105    0.000002623
     30        1           0.000000469    0.000032777    0.000015918
     31        1          -0.000034492   -0.000042087   -0.000011270
     32        1           0.000009886   -0.000061431    0.000013431
     33        1          -0.000028572    0.000029943   -0.000116996
     34        1          -0.000009624    0.000006929   -0.000001115
     35        1           0.000008717    0.000014806   -0.000010279
     36        1          -0.000027732   -0.000018109   -0.000031214
     37        1          -0.000012229    0.000065762   -0.000015603
     38        1           0.000002255   -0.000023028    0.000010476
     39        1           0.000113025    0.000060444   -0.000040771
     40        1           0.000034366   -0.000076777   -0.000050656
     41        1          -0.000094162    0.000050651   -0.000049205
     42        1           0.000031861   -0.000024655    0.000066521
     43        1          -0.000011076   -0.000060469    0.000002005
     44        8          -0.000269788   -0.000266830   -0.000133904
     45        1           0.000440641    0.000226960   -0.000249000
     46        1           0.000261101    0.000000579   -0.000128899
     47       29           0.000209392    0.000347860    0.000287648
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000008021    0.000016139    0.000043989
     50        1           0.000005378    0.000022885   -0.000048290
     51        1          -0.000026568   -0.000012369   -0.000024981
     52        6           0.000198210   -0.000560123   -0.000200533
     53        1           0.000054395    0.000192043    0.000106679
     54        1          -0.000049186    0.000193193   -0.000044429
     55        6          -0.000450395   -0.000190832    0.000105799
     56        1           0.000176856   -0.000040428   -0.000024900
     57        1          -0.000034218    0.000234420   -0.000018348
     58        6          -0.000281222   -0.000434568    0.000145884
     59        8           0.000544525    0.000338650   -0.000245161
     60        7           0.000040330    0.000358774    0.000215807
     61        1           0.000002461   -0.000114556   -0.000068524
     62        1          -0.000065932    0.000029791   -0.000008260
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000560123 RMS     0.000152100

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000501064 RMS     0.000082195
 Search for a local minimum.
 Step number   8 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8
 DE= -2.20D-05 DEPred=-1.89D-05 R= 1.17D+00
 TightC=F SS=  1.41D+00  RLast= 9.15D-02 DXNew= 9.4962D-01 2.7438D-01
 Trust test= 1.17D+00 RLast= 9.15D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00089   0.00213   0.00230   0.00231   0.00238
     Eigenvalues ---    0.00242   0.00353   0.00423   0.00500   0.00730
     Eigenvalues ---    0.00834   0.01380   0.01424   0.01556   0.01662
     Eigenvalues ---    0.01752   0.01824   0.01862   0.01875   0.01974
     Eigenvalues ---    0.01981   0.02057   0.02126   0.02170   0.02271
     Eigenvalues ---    0.02286   0.02353   0.02393   0.02450   0.02568
     Eigenvalues ---    0.02805   0.03191   0.03431   0.03685   0.03703
     Eigenvalues ---    0.04077   0.04180   0.04341   0.04479   0.04634
     Eigenvalues ---    0.04702   0.04772   0.04942   0.05185   0.05306
     Eigenvalues ---    0.05324   0.05340   0.05378   0.05406   0.05410
     Eigenvalues ---    0.05484   0.05524   0.05526   0.05532   0.05697
     Eigenvalues ---    0.05862   0.06420   0.07167   0.08287   0.08518
     Eigenvalues ---    0.08665   0.08903   0.09043   0.09161   0.09524
     Eigenvalues ---    0.11007   0.11141   0.11576   0.12146   0.12311
     Eigenvalues ---    0.12367   0.12482   0.12714   0.12947   0.13010
     Eigenvalues ---    0.13667   0.14646   0.15170   0.15891   0.15989
     Eigenvalues ---    0.15994   0.15995   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16009   0.16015
     Eigenvalues ---    0.16062   0.16129   0.16266   0.17725   0.19196
     Eigenvalues ---    0.19855   0.20976   0.21793   0.21946   0.22305
     Eigenvalues ---    0.22458   0.22792   0.22914   0.23050   0.23353
     Eigenvalues ---    0.23723   0.24469   0.24651   0.25020   0.25589
     Eigenvalues ---    0.26694   0.27192   0.27277   0.27558   0.28015
     Eigenvalues ---    0.28324   0.29431   0.30283   0.30831   0.31623
     Eigenvalues ---    0.31979   0.33718   0.33839   0.33880   0.33888
     Eigenvalues ---    0.33891   0.33905   0.33933   0.33934   0.33960
     Eigenvalues ---    0.33994   0.34031   0.34061   0.34080   0.34094
     Eigenvalues ---    0.34103   0.34118   0.34125   0.34148   0.34163
     Eigenvalues ---    0.34226   0.34296   0.34340   0.34362   0.35450
     Eigenvalues ---    0.35959   0.36210   0.36352   0.36474   0.39125
     Eigenvalues ---    0.40134   0.40536   0.42615   0.42771   0.44786
     Eigenvalues ---    0.44991   0.45449   0.45580   0.45654   0.45844
     Eigenvalues ---    0.48998   0.49688   0.49892   0.50778   0.54251
     Eigenvalues ---    0.54499   0.55683   0.71161   0.759951000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-6.26364270D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.43300   -1.72171    0.00369    0.38047   -0.09544
 Iteration  1 RMS(Cart)=  0.01646074 RMS(Int)=  0.00011202
 Iteration  2 RMS(Cart)=  0.00019921 RMS(Int)=  0.00000766
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000766
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00012   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00002   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00014   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00005   0.00001   0.00000   0.00000  -2.77129
    Y7        8.60972  -0.00007  -0.00001   0.00000   0.00000   8.60972
    Z7        3.88836   0.00001   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00001   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00005   0.00001   0.00000   0.00000   1.34066
   Z14        3.96089   0.00001   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00001  -0.00001   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00004   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00006   0.00000   0.00000   0.00000   6.94882
    R1        2.91743   0.00006  -0.00005   0.00021   0.00016   2.91760
    R2        2.07130  -0.00016   0.00023  -0.00034  -0.00011   2.07119
    R3        2.07149  -0.00003  -0.00073   0.00024  -0.00050   2.07099
    R4        2.07533  -0.00003   0.00002  -0.00006  -0.00004   2.07529
    R5        2.93784   0.00003  -0.00039   0.00022  -0.00017   2.93767
    R6        2.07448  -0.00001   0.00003  -0.00005  -0.00002   2.07446
    R7        2.07471   0.00002  -0.00002   0.00006   0.00004   2.07475
    R8        2.85791  -0.00001   0.00021  -0.00003   0.00018   2.85808
    R9        2.06743   0.00000  -0.00004   0.00007   0.00003   2.06746
   R10        2.07200   0.00001   0.00012  -0.00006   0.00006   2.07206
   R11        2.38009  -0.00016  -0.00013  -0.00009  -0.00021   2.37988
   R12        2.57195  -0.00018  -0.00016  -0.00009  -0.00024   2.57170
   R13        4.76795   0.00022   0.00500   0.00940   0.01441   4.78236
   R14        1.96897   0.00049   0.00111   0.00154   0.00265   1.97162
   R15        2.93830   0.00001   0.00024  -0.00021   0.00003   2.93833
   R16        2.07173   0.00001  -0.00004   0.00008   0.00006   2.07179
   R17        2.07063  -0.00001   0.00002  -0.00006  -0.00006   2.07057
   R18        2.07607   0.00002   0.00003   0.00010   0.00012   2.07620
   R19        2.84318   0.00006   0.00054  -0.00013   0.00041   2.84359
   R20        2.06928   0.00005  -0.00004   0.00016   0.00012   2.06939
   R21        2.07843  -0.00006  -0.00013  -0.00009  -0.00022   2.07822
   R22        2.62128   0.00009   0.00009   0.00011   0.00020   2.62148
   R23        2.65480   0.00010   0.00023  -0.00001   0.00022   2.65502
   R24        2.65872  -0.00013  -0.00054   0.00013  -0.00042   2.65831
   R25        2.04216   0.00006   0.00001   0.00012   0.00013   2.04229
   R26        2.58206   0.00017   0.00029  -0.00002   0.00027   2.58233
   R27        1.91299   0.00000  -0.00007   0.00002  -0.00005   1.91294
   R28        2.54043   0.00002  -0.00029   0.00022  -0.00007   2.54035
   R29        2.03413   0.00000   0.00013  -0.00014  -0.00001   2.03412
   R30        3.81878  -0.00037   0.00077  -0.00125  -0.00048   3.81829
   R31        2.93422  -0.00005  -0.00003  -0.00001  -0.00005   2.93417
   R32        2.07389   0.00000  -0.00005   0.00011   0.00005   2.07394
   R33        2.07201   0.00002   0.00004   0.00007   0.00011   2.07212
   R34        2.07142   0.00001   0.00016  -0.00008   0.00007   2.07149
   R35        2.83769   0.00005  -0.00005  -0.00036  -0.00041   2.83728
   R36        2.07107  -0.00009   0.00018  -0.00044  -0.00026   2.07082
   R37        2.07494   0.00007  -0.00033   0.00038   0.00006   2.07500
   R38        2.61784  -0.00010  -0.00047  -0.00013  -0.00060   2.61724
   R39        2.65198   0.00007   0.00067   0.00014   0.00081   2.65278
   R40        2.64565  -0.00022   0.00038  -0.00023   0.00015   2.64580
   R41        2.03595   0.00000   0.00004  -0.00008  -0.00004   2.03591
   R42        2.58967  -0.00004  -0.00034   0.00010  -0.00024   2.58942
   R43        1.91456   0.00000  -0.00004   0.00001  -0.00003   1.91454
   R44        2.53684   0.00008  -0.00021   0.00006  -0.00015   2.53669
   R45        2.03754  -0.00001   0.00007  -0.00004   0.00003   2.03758
   R46        3.74524  -0.00016   0.00067  -0.00065   0.00002   3.74527
   R47        2.86196  -0.00005  -0.00356  -0.00273  -0.00628   2.85568
   R48        1.85701   0.00003  -0.00038   0.00014  -0.00023   1.85679
   R49        3.53923   0.00029   0.00052   0.00121   0.00174   3.54097
   R50        3.93264  -0.00007  -0.00310  -0.00062  -0.00372   3.92892
   R51        2.07506  -0.00002  -0.00007   0.00003  -0.00005   2.07501
   R52        2.07526  -0.00003  -0.00001  -0.00004  -0.00006   2.07520
   R53        2.07166   0.00000  -0.00004   0.00003   0.00000   2.07166
   R54        2.91385   0.00002  -0.00048   0.00034  -0.00014   2.91371
   R55        2.07443   0.00019  -0.00067   0.00074   0.00007   2.07449
   R56        2.06930   0.00007   0.00069  -0.00037   0.00033   2.06962
   R57        2.94697  -0.00023  -0.00029  -0.00052  -0.00081   2.94616
   R58        2.07395  -0.00005   0.00028  -0.00028  -0.00001   2.07395
   R59        2.07054  -0.00004  -0.00007   0.00005  -0.00002   2.07052
   R60        2.86922   0.00002  -0.00031   0.00020  -0.00011   2.86911
   R61        2.42788   0.00050   0.00063   0.00023   0.00087   2.42875
   R62        2.55226  -0.00024   0.00001  -0.00061  -0.00060   2.55166
   R63        1.92343   0.00003   0.00033  -0.00018   0.00015   1.92358
   R64        1.91210   0.00003   0.00000   0.00003   0.00002   1.91213
    A1        1.94811  -0.00006  -0.00064   0.00005  -0.00060   1.94751
    A2        1.93027   0.00002  -0.00011   0.00005  -0.00007   1.93020
    A3        1.92644  -0.00001   0.00050  -0.00016   0.00034   1.92679
    A4        1.89303  -0.00001   0.00001  -0.00003  -0.00002   1.89300
    A5        1.88356   0.00002  -0.00027   0.00006  -0.00021   1.88335
    A6        1.88038   0.00004   0.00055   0.00004   0.00059   1.88097
    A7        1.96831  -0.00001  -0.00057   0.00019  -0.00038   1.96793
    A8        1.91524   0.00003   0.00042  -0.00010   0.00032   1.91556
    A9        1.92153  -0.00002  -0.00013   0.00006  -0.00006   1.92147
   A10        1.88963  -0.00001   0.00008  -0.00003   0.00005   1.88967
   A11        1.89666   0.00002   0.00026   0.00009   0.00035   1.89700
   A12        1.86957  -0.00002  -0.00003  -0.00023  -0.00027   1.86930
   A13        1.91227  -0.00006   0.00069  -0.00057   0.00012   1.91239
   A14        1.93265   0.00001  -0.00001   0.00003   0.00002   1.93267
   A15        1.91030   0.00005   0.00004   0.00032   0.00036   1.91066
   A16        1.90867   0.00001  -0.00014   0.00020   0.00006   1.90873
   A17        1.89802   0.00000  -0.00046   0.00002  -0.00045   1.89757
   A18        1.90155  -0.00002  -0.00013   0.00000  -0.00013   1.90142
   A19        2.15812  -0.00007  -0.00026  -0.00021  -0.00047   2.15765
   A20        1.99925   0.00014  -0.00003   0.00071   0.00067   1.99992
   A21        2.12372  -0.00007   0.00017  -0.00057  -0.00040   2.12332
   A22        1.75263   0.00017  -0.00040  -0.00019  -0.00061   1.75203
   A23        1.93247  -0.00003  -0.00128   0.00099  -0.00029   1.93218
   A24        1.93881  -0.00003   0.00005   0.00002   0.00006   1.93887
   A25        1.91930   0.00000   0.00053  -0.00041   0.00012   1.91942
   A26        1.95458   0.00003   0.00032   0.00015   0.00047   1.95505
   A27        1.88837   0.00001  -0.00020   0.00004  -0.00016   1.88821
   A28        1.88759   0.00001   0.00005   0.00030   0.00035   1.88793
   A29        1.87273  -0.00002  -0.00080  -0.00009  -0.00088   1.87185
   A30        1.97690   0.00021  -0.00026   0.00071   0.00046   1.97736
   A31        1.91327  -0.00005  -0.00076   0.00039  -0.00037   1.91290
   A32        1.90803  -0.00005   0.00060  -0.00035   0.00024   1.90827
   A33        1.88461  -0.00008  -0.00025  -0.00017  -0.00042   1.88418
   A34        1.92114  -0.00008   0.00101  -0.00081   0.00019   1.92133
   A35        1.85588   0.00004  -0.00037   0.00021  -0.00015   1.85573
   A36        2.31364  -0.00019   0.00024  -0.00037  -0.00012   2.31352
   A37        2.13473   0.00017  -0.00005   0.00021   0.00016   2.13488
   A38        1.83426   0.00002  -0.00024   0.00023  -0.00002   1.83424
   A39        1.90400   0.00000   0.00018  -0.00018   0.00000   1.90400
   A40        2.25230   0.00008   0.00083  -0.00011   0.00073   2.25303
   A41        2.12662  -0.00008  -0.00103   0.00029  -0.00076   2.12585
   A42        1.90480  -0.00008  -0.00002  -0.00013  -0.00015   1.90466
   A43        2.18686   0.00003  -0.00017   0.00000  -0.00017   2.18668
   A44        2.19149   0.00005   0.00019   0.00013   0.00032   2.19180
   A45        1.91077  -0.00002  -0.00013   0.00008  -0.00005   1.91072
   A46        2.17059   0.00000   0.00034  -0.00032   0.00001   2.17061
   A47        2.20166   0.00002  -0.00024   0.00025   0.00001   2.20167
   A48        1.87078   0.00008   0.00021   0.00000   0.00022   1.87100
   A49        2.20569   0.00005   0.00070   0.00075   0.00143   2.20712
   A50        2.17202  -0.00015  -0.00063  -0.00099  -0.00158   2.17044
   A51        1.94395  -0.00006   0.00062  -0.00015   0.00047   1.94441
   A52        1.93169   0.00008   0.00000   0.00019   0.00018   1.93187
   A53        1.92684  -0.00002  -0.00037   0.00012  -0.00025   1.92659
   A54        1.89287  -0.00003  -0.00017  -0.00017  -0.00035   1.89252
   A55        1.88208   0.00004  -0.00019  -0.00008  -0.00026   1.88182
   A56        1.88456  -0.00001   0.00011   0.00009   0.00020   1.88475
   A57        1.93842  -0.00011   0.00030  -0.00062  -0.00032   1.93810
   A58        1.90989   0.00003  -0.00001   0.00005   0.00003   1.90993
   A59        1.91794   0.00006   0.00004   0.00066   0.00070   1.91864
   A60        1.90671   0.00009   0.00065  -0.00104  -0.00039   1.90631
   A61        1.92843  -0.00002  -0.00094   0.00109   0.00015   1.92857
   A62        1.86075  -0.00005  -0.00003  -0.00014  -0.00017   1.86058
   A63        2.28660   0.00009   0.00116   0.00042   0.00159   2.28820
   A64        2.15660  -0.00008  -0.00141  -0.00049  -0.00189   2.15471
   A65        1.83317  -0.00001   0.00010  -0.00003   0.00007   1.83324
   A66        1.90636   0.00008  -0.00020   0.00032   0.00011   1.90648
   A67        2.26312   0.00007   0.00017   0.00034   0.00050   2.26362
   A68        2.11356  -0.00015   0.00005  -0.00065  -0.00059   2.11297
   A69        1.90422  -0.00006  -0.00011  -0.00027  -0.00038   1.90384
   A70        2.18893  -0.00004   0.00029  -0.00018   0.00011   2.18904
   A71        2.18982   0.00010  -0.00020   0.00041   0.00022   2.19004
   A72        1.90501   0.00000   0.00002   0.00028   0.00031   1.90532
   A73        2.17331   0.00002  -0.00007  -0.00002  -0.00009   2.17322
   A74        2.20486  -0.00002   0.00005  -0.00027  -0.00023   2.20463
   A75        1.87588  -0.00001   0.00019  -0.00030  -0.00012   1.87577
   A76        2.14949   0.00013  -0.00070  -0.00029  -0.00098   2.14850
   A77        2.25271  -0.00012   0.00008   0.00029   0.00036   2.25307
   A78        1.68939  -0.00003   0.00272   0.00200   0.00470   1.69409
   A79        2.25386   0.00000  -0.00509  -0.00288  -0.00794   2.24591
   A80        2.01663   0.00000  -0.00048   0.00007  -0.00043   2.01619
   A81        1.91884  -0.00010  -0.00311  -0.00271  -0.00580   1.91304
   A82        1.69938  -0.00009  -0.00082  -0.00135  -0.00216   1.69722
   A83        1.82892   0.00001   0.00017   0.00064   0.00080   1.82972
   A84        2.05680  -0.00005   0.00125   0.00133   0.00258   2.05938
   A85        2.60629   0.00009   0.00148   0.00094   0.00241   2.60871
   A86        1.61128  -0.00008  -0.00120  -0.00147  -0.00267   1.60861
   A87        1.67034   0.00010  -0.00041   0.00051   0.00010   1.67045
   A88        1.88104   0.00000   0.00004  -0.00006  -0.00002   1.88102
   A89        1.88115  -0.00002  -0.00003  -0.00019  -0.00022   1.88093
   A90        1.94596   0.00008   0.00016   0.00027   0.00043   1.94639
   A91        1.88144   0.00003   0.00012  -0.00001   0.00010   1.88155
   A92        1.94696  -0.00006  -0.00051   0.00001  -0.00050   1.94646
   A93        1.92465  -0.00002   0.00023  -0.00003   0.00020   1.92484
   A94        1.91460  -0.00011  -0.00053  -0.00066  -0.00119   1.91342
   A95        1.91155  -0.00001   0.00104   0.00009   0.00113   1.91268
   A96        1.99570   0.00004  -0.00069   0.00051  -0.00019   1.99551
   A97        1.86589  -0.00002  -0.00102  -0.00006  -0.00108   1.86481
   A98        1.88776   0.00004   0.00061  -0.00048   0.00013   1.88790
   A99        1.88373   0.00007   0.00055   0.00058   0.00113   1.88486
   A100       1.92212   0.00018   0.00158   0.00026   0.00183   1.92395
   A101       1.92726  -0.00011  -0.00119  -0.00030  -0.00149   1.92577
   A102       1.88888  -0.00010   0.00107  -0.00068   0.00040   1.88928
   A103       1.88949   0.00002   0.00003   0.00025   0.00028   1.88977
   A104       1.93620  -0.00003  -0.00043   0.00035  -0.00009   1.93612
   A105       1.90001   0.00005  -0.00111   0.00013  -0.00099   1.89902
   A106       2.09153   0.00019  -0.00017   0.00039   0.00025   2.09178
   A107       2.07807  -0.00015  -0.00006   0.00025   0.00017   2.07824
   A108       2.11166  -0.00005   0.00021  -0.00068  -0.00048   2.11118
   A109       2.32662  -0.00002   0.00084   0.00076   0.00158   2.32820
   A110       2.08198   0.00014  -0.00001   0.00014   0.00013   2.08211
   A111       2.11676  -0.00007  -0.00031  -0.00008  -0.00038   2.11638
   A112       2.06627  -0.00007   0.00044  -0.00034   0.00010   2.06637
   A113       2.95852   0.00009   0.00252   0.00168   0.00419   2.96272
   A114       3.13649  -0.00002   0.00386  -0.00187   0.00200   3.13849
    D1        1.08340  -0.00001  -0.00128  -0.00168  -0.00295   1.08045
    D2       -3.09170  -0.00001  -0.00126  -0.00166  -0.00292  -3.09463
    D3       -1.03813  -0.00002  -0.00113  -0.00197  -0.00309  -1.04123
    D4       -1.02588   0.00003  -0.00077  -0.00170  -0.00247  -1.02835
    D5        1.08220   0.00003  -0.00076  -0.00168  -0.00244   1.07975
    D6        3.13577   0.00002  -0.00062  -0.00199  -0.00261   3.13316
    D7       -3.10508  -0.00002  -0.00170  -0.00167  -0.00338  -3.10846
    D8       -0.99700  -0.00002  -0.00169  -0.00166  -0.00335  -1.00035
    D9        1.05657  -0.00004  -0.00155  -0.00197  -0.00352   1.05305
   D10       -1.00901   0.00002  -0.00117  -0.00028  -0.00146  -1.01047
   D11        1.09776   0.00001  -0.00090  -0.00039  -0.00130   1.09647
   D12       -3.08877   0.00002  -0.00105  -0.00016  -0.00121  -3.08999
   D13       -3.13165   0.00000  -0.00139  -0.00026  -0.00165  -3.13330
   D14       -1.02488  -0.00002  -0.00112  -0.00036  -0.00148  -1.02636
   D15        1.07177   0.00000  -0.00127  -0.00013  -0.00140   1.07037
   D16        1.12655   0.00001  -0.00153  -0.00001  -0.00155   1.12501
   D17       -3.04986   0.00000  -0.00126  -0.00012  -0.00138  -3.05124
   D18       -0.95321   0.00001  -0.00141   0.00011  -0.00130  -0.95451
   D19       -1.15317   0.00000  -0.00065  -0.00122  -0.00187  -1.15504
   D20        1.91970  -0.00003  -0.00258  -0.00249  -0.00507   1.91463
   D21        3.00875   0.00001  -0.00098  -0.00103  -0.00201   3.00674
   D22       -0.20157  -0.00002  -0.00291  -0.00229  -0.00521  -0.20678
   D23        0.93415   0.00002  -0.00047  -0.00115  -0.00163   0.93252
   D24       -2.27617  -0.00001  -0.00240  -0.00242  -0.00482  -2.28099
   D25       -3.06971   0.00004   0.00091   0.00020   0.00111  -3.06859
   D26        0.14535   0.00007   0.00299   0.00150   0.00449   0.14984
   D27       -3.02772  -0.00006   0.00106  -0.00250  -0.00143  -3.02915
   D28        0.04665  -0.00009  -0.00084  -0.00372  -0.00456   0.04209
   D29       -0.63633  -0.00001  -0.00093   0.00216   0.00123  -0.63510
   D30       -0.52169   0.00004   0.00066   0.00227   0.00294  -0.51875
   D31        1.70172   0.00001   0.00027   0.00292   0.00318   1.70491
   D32       -1.01495   0.00000   0.00465  -0.00048   0.00418  -1.01078
   D33        1.09107   0.00000   0.00361   0.00006   0.00368   1.09475
   D34        3.11904  -0.00001   0.00308   0.00034   0.00342   3.12246
   D35       -3.10493   0.00001   0.00452  -0.00026   0.00426  -3.10066
   D36       -0.99890   0.00001   0.00348   0.00027   0.00376  -0.99514
   D37        1.02907   0.00000   0.00296   0.00055   0.00351   1.03257
   D38        1.09775   0.00001   0.00497   0.00003   0.00499   1.10273
   D39       -3.07941   0.00001   0.00393   0.00057   0.00449  -3.07492
   D40       -1.05145   0.00000   0.00340   0.00085   0.00423  -1.04721
   D41        2.11544   0.00000   0.00699   0.00867   0.01567   2.13111
   D42       -0.98417   0.00000   0.00855   0.00631   0.01488  -0.96930
   D43       -0.00675  -0.00001   0.00830   0.00784   0.01614   0.00940
   D44       -3.10636  -0.00001   0.00986   0.00549   0.01535  -3.09101
   D45       -2.02580   0.00003   0.00834   0.00811   0.01646  -2.00934
   D46        1.15778   0.00003   0.00990   0.00576   0.01566   1.17344
   D47       -3.08785  -0.00007   0.00057  -0.00195  -0.00139  -3.08924
   D48        0.07871  -0.00006   0.00148  -0.00166  -0.00020   0.07852
   D49        0.01700  -0.00007  -0.00079   0.00011  -0.00069   0.01631
   D50       -3.09963  -0.00005   0.00012   0.00040   0.00050  -3.09912
   D51        3.09796   0.00005   0.00038   0.00113   0.00151   3.09948
   D52       -0.03462   0.00001   0.00005   0.00179   0.00184  -0.03279
   D53       -0.01161   0.00005   0.00156  -0.00065   0.00091  -0.01070
   D54        3.13899   0.00002   0.00122   0.00001   0.00123   3.14022
   D55       -0.01646   0.00005  -0.00026   0.00047   0.00022  -0.01623
   D56        2.85320  -0.00004   0.00079  -0.00062   0.00018   2.85338
   D57        3.10231   0.00004  -0.00106   0.00020  -0.00084   3.10146
   D58       -0.31122  -0.00005  -0.00002  -0.00089  -0.00088  -0.31210
   D59       -0.16356   0.00005   0.01131   0.01272   0.02405  -0.13952
   D60        0.00168  -0.00002  -0.00179   0.00097  -0.00081   0.00087
   D61       -3.12174  -0.00002  -0.00003   0.00085   0.00082  -3.12092
   D62        3.13423   0.00002  -0.00145   0.00031  -0.00113   3.13310
   D63        0.01082   0.00001   0.00031   0.00019   0.00049   0.01132
   D64        0.00894  -0.00002   0.00125  -0.00088   0.00036   0.00930
   D65       -2.86731   0.00004  -0.00002  -0.00015  -0.00018  -2.86749
   D66        3.13194  -0.00002  -0.00054  -0.00076  -0.00130   3.13064
   D67        0.25569   0.00004  -0.00181  -0.00003  -0.00184   0.25385
   D68       -3.06947   0.00012  -0.00042  -0.00027  -0.00068  -3.07015
   D69        0.44543   0.00008  -0.00189  -0.00088  -0.00275   0.44267
   D70       -1.38396  -0.00003  -0.00202  -0.00245  -0.00444  -1.38840
   D71       -0.24429   0.00005   0.00096  -0.00133  -0.00035  -0.24465
   D72       -3.01258   0.00001  -0.00051  -0.00194  -0.00242  -3.01501
   D73        1.44122  -0.00010  -0.00063  -0.00350  -0.00411   1.43710
   D74       -1.04733   0.00004   0.00108  -0.00269  -0.00160  -1.04893
   D75        3.12940  -0.00002   0.00010  -0.00103  -0.00093   3.12847
   D76        1.09183  -0.00001   0.00012  -0.00128  -0.00115   1.09068
   D77        1.05991   0.00001   0.00128  -0.00288  -0.00161   1.05831
   D78       -1.04653  -0.00005   0.00029  -0.00122  -0.00094  -1.04747
   D79       -3.08411  -0.00004   0.00031  -0.00147  -0.00116  -3.08527
   D80       -3.13772   0.00004   0.00117  -0.00258  -0.00141  -3.13913
   D81        1.03902  -0.00002   0.00018  -0.00092  -0.00074   1.03828
   D82       -0.99856  -0.00001   0.00021  -0.00116  -0.00096  -0.99952
   D83       -1.36192  -0.00005  -0.02200  -0.01902  -0.04103  -1.40294
   D84        1.63498  -0.00003  -0.02343  -0.01996  -0.04340   1.59158
   D85        0.74641  -0.00002  -0.02141  -0.02004  -0.04144   0.70497
   D86       -2.53988   0.00000  -0.02284  -0.02098  -0.04381  -2.58369
   D87        2.78819  -0.00004  -0.02161  -0.02019  -0.04180   2.74639
   D88       -0.49810  -0.00002  -0.02304  -0.02113  -0.04417  -0.54227
   D89        3.00225   0.00005  -0.00151  -0.00050  -0.00201   3.00025
   D90       -0.15778   0.00005  -0.00026  -0.00028  -0.00053  -0.15831
   D91       -0.01461   0.00003  -0.00015   0.00034   0.00019  -0.01442
   D92        3.10854   0.00003   0.00110   0.00057   0.00167   3.11021
   D93       -3.02012  -0.00006   0.00166   0.00011   0.00177  -3.01835
   D94        0.14313  -0.00002   0.00226   0.00173   0.00399   0.14712
   D95        0.00858  -0.00003   0.00066  -0.00058   0.00008   0.00866
   D96       -3.11136   0.00001   0.00126   0.00105   0.00231  -3.10905
   D97        0.01557  -0.00003  -0.00041   0.00001  -0.00040   0.01516
   D98       -3.02645   0.00003   0.00367   0.00285   0.00652  -3.01993
   D99       -3.10945  -0.00003  -0.00154  -0.00020  -0.00174  -3.11119
   D100       0.13172   0.00003   0.00254   0.00263   0.00518   0.13690
   D101       0.00085   0.00002  -0.00095   0.00061  -0.00034   0.00051
   D102      -3.13701   0.00004  -0.00079   0.00107   0.00029  -3.13672
   D103       3.12077  -0.00003  -0.00154  -0.00103  -0.00257   3.11821
   D104      -0.01708  -0.00001  -0.00138  -0.00057  -0.00194  -0.01902
   D105      -0.00993   0.00001   0.00083  -0.00038   0.00045  -0.00948
   D106       3.02425  -0.00003  -0.00364  -0.00349  -0.00713   3.01713
   D107       3.12784  -0.00001   0.00066  -0.00085  -0.00019   3.12765
   D108      -0.12116  -0.00005  -0.00381  -0.00396  -0.00776  -0.12892
   D109       1.50190   0.00008   0.00392   0.00546   0.00939   1.51129
   D110      -2.40292   0.00004   0.00516   0.00560   0.01075  -2.39216
   D111      -0.56569   0.00015   0.00295   0.00452   0.00746  -0.55823
   D112      -1.51725   0.00014   0.00895   0.00900   0.01796  -1.49929
   D113       0.86112   0.00009   0.01020   0.00913   0.01932   0.88044
   D114       2.69835   0.00021   0.00799   0.00806   0.01603   2.71438
   D115       0.50367  -0.00009  -0.00207  -0.00209  -0.00416   0.49951
   D116      -1.93266  -0.00006   0.00269  -0.00005   0.00265  -1.93001
   D117      -1.41452   0.00005   0.00490   0.00342   0.00832  -1.40620
   D118       2.51521   0.00011   0.00374   0.00363   0.00737   2.52258
   D119       0.69364   0.00004   0.00613   0.00521   0.01134   0.70498
   D120       0.74821  -0.00001   0.00317   0.00370   0.00688   0.75509
   D121      -1.60525   0.00005   0.00202   0.00390   0.00594  -1.59931
   D122       2.85637  -0.00002   0.00440   0.00548   0.00990   2.86627
   D123       1.97011  -0.00002  -0.00986  -0.00668  -0.01653   1.95358
   D124      -2.57495  -0.00017  -0.01129  -0.00885  -0.02011  -2.59507
   D125       0.04932  -0.00007  -0.01017  -0.00814  -0.01831   0.03101
   D126       3.09497  -0.00002   0.00750  -0.00154   0.00596   3.10092
   D127       1.05214   0.00008   0.00844  -0.00114   0.00729   1.05943
   D128      -1.06428  -0.00002   0.00742  -0.00231   0.00511  -1.05917
   D129      -1.08419  -0.00001   0.00731  -0.00142   0.00589  -1.07830
   D130      -3.12702   0.00009   0.00825  -0.00102   0.00722  -3.11979
   D131       1.03975  -0.00002   0.00723  -0.00219   0.00504   1.04479
   D132       1.00590  -0.00002   0.00728  -0.00145   0.00582   1.01172
   D133      -1.03693   0.00008   0.00822  -0.00105   0.00716  -1.02977
   D134       3.12984  -0.00003   0.00720  -0.00222   0.00497   3.13482
   D135       0.99765   0.00006   0.00334  -0.00437  -0.00104   0.99662
   D136      -1.08820  -0.00001   0.00305  -0.00465  -0.00160  -1.08980
   D137       3.11689   0.00006   0.00445  -0.00421   0.00023   3.11712
   D138       3.13626  -0.00003   0.00265  -0.00524  -0.00259   3.13367
   D139       1.05041  -0.00010   0.00236  -0.00552  -0.00316   1.04725
   D140      -1.02769  -0.00003   0.00376  -0.00508  -0.00133  -1.02901
   D141      -1.13403   0.00000   0.00205  -0.00525  -0.00320  -1.13723
   D142       3.06330  -0.00007   0.00176  -0.00554  -0.00377   3.05953
   D143       0.98521   0.00000   0.00316  -0.00509  -0.00194   0.98327
   D144       1.30253  -0.00007   0.00797   0.00050   0.00848   1.31101
   D145      -1.77325   0.00000   0.00836   0.00127   0.00964  -1.76362
   D146      -2.87014   0.00006   0.01034   0.00060   0.01094  -2.85919
   D147       0.33727   0.00013   0.01073   0.00137   0.01210   0.34936
   D148      -0.79272   0.00010   0.00942   0.00120   0.01062  -0.78210
   D149       2.41468   0.00017   0.00981   0.00196   0.01177   2.42646
   D150      -2.46316   0.00007   0.00442   0.00539   0.00981  -2.45336
   D151       0.61132  -0.00001   0.00401   0.00464   0.00866   0.61998
   D152       2.93209   0.00003   0.00229  -0.00040   0.00189   2.93398
   D153      -0.00249   0.00002   0.00153   0.00121   0.00274   0.00024
   D154      -0.14291   0.00010   0.00270   0.00034   0.00303  -0.13988
   D155      -3.07749   0.00008   0.00194   0.00194   0.00387  -3.07361
         Item               Value     Threshold  Converged?
 Maximum Force            0.000501     0.000450     NO 
 RMS     Force            0.000083     0.000300     YES
 Maximum Displacement     0.081304     0.001800     NO 
 RMS     Displacement     0.016467     0.001200     NO 
 Predicted change in Energy=-2.006019D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.237255    0.324572    1.299681
      2          6           0       -5.211767    0.676998    0.155203
      3          6           0       -5.132410   -0.323823   -1.031677
      4          6           0       -3.719114   -0.361629   -1.568909
      5          8           0       -3.163099    0.614509   -2.138147
      6          8           0       -3.046822   -1.516868   -1.313068
      7          6           0       -1.454543    4.666372    1.912114
      8          6           0       -1.480976    4.366971    0.386541
      9          6           0       -0.519052    3.285218   -0.024335
     10          6           0       -0.694027    2.069548   -0.669261
     11          7           0        0.854197    3.351527    0.265067
     12          6           0        1.461289    2.211212   -0.180436
     13          7           0        0.544734    1.407543   -0.747160
     14          6           0        5.925767    0.934292    1.880752
     15          6           0        5.878791   -0.473224    1.226873
     16          6           0        4.786418   -0.554511    0.200037
     17          6           0        3.422445   -0.753073    0.335423
     18          7           0        4.978604   -0.261098   -1.159230
     19          6           0        3.765690   -0.276075   -1.796599
     20          7           0        2.803565   -0.565479   -0.906380
     21          1           0       -3.193932    0.358240    0.965589
     22          1           0       -4.445194   -0.679056    1.687670
     23          1           0       -4.349065    1.034704    2.129890
     24          1           0       -6.242279    0.681242    0.533480
     25          1           0       -5.001885    1.686720   -0.221381
     26          1           0       -5.425837   -1.328075   -0.711785
     27          1           0       -5.804810    0.005224   -1.832860
     28          1           0       -1.681597    3.765899    2.494836
     29          1           0       -2.201773    5.429480    2.156787
     30          1           0       -0.478335    5.049424    2.239798
     31          1           0       -2.487774    4.053528    0.091073
     32          1           0       -1.269390    5.291746   -0.169752
     33          1           0       -1.594035    1.645305   -1.091151
     34          1           0        1.316076    4.119084    0.736491
     35          1           0        2.510316    1.997684   -0.068138
     36          1           0        6.113497    1.716663    1.134344
     37          1           0        4.979191    1.158033    2.386999
     38          1           0        6.727993    0.982423    2.626231
     39          1           0        5.703513   -1.229031    2.000741
     40          1           0        6.850934   -0.707954    0.773513
     41          1           0        2.849707   -1.024457    1.206640
     42          1           0        5.873398   -0.088348   -1.601873
     43          1           0        3.626106   -0.087126   -2.848937
     44          8           0       -0.675190   -1.073396   -2.121664
     45          1           0       -2.050341   -1.437715   -1.611921
     46          1           0       -0.967063   -0.444016   -2.817461
     47         29           0        0.836006   -0.552112   -1.144081
     48          6           0       -2.490727   -1.999957    3.754022
     49          1           0       -3.068208   -2.927591    3.862276
     50          1           0       -1.737600   -1.978750    4.552946
     51          1           0       -3.175074   -1.158989    3.916057
     52          6           0       -1.839692   -1.898426    2.360035
     53          1           0       -1.306151   -0.943182    2.270862
     54          1           0       -2.618523   -1.900033    1.590048
     55          6           0       -0.837538   -3.047287    2.033825
     56          1           0       -1.335422   -4.021445    2.121026
     57          1           0        0.004894   -3.028061    2.734137
     58          6           0       -0.309318   -2.832140    0.626758
     59          8           0        0.560603   -1.912741    0.403651
     60          7           0       -0.822964   -3.562952   -0.385835
     61          1           0       -0.610183   -3.301851   -1.346410
     62          1           0       -1.550104   -4.247516   -0.223089
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1840800      0.1023559      0.0872940
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.2112152604 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20007 LenP2D=   75341.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.64D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000495   -0.000585    0.000331 Ang=   0.10 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97481405     A.U. after   18 cycles
            NFock= 18  Conv=0.34D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20007 LenP2D=   75341.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000061243   -0.000020841    0.000058124
      3        6          -0.000089517   -0.000036188   -0.000283397
      4        6           0.000064426   -0.000095437    0.000321076
      5        8          -0.000198979   -0.000003467    0.000035514
      6        8          -0.000192631    0.000121402    0.000066046
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000051119   -0.000072971    0.000045630
      9        6           0.000119012    0.000037711    0.000128590
     10        6          -0.000062615   -0.000044468    0.000076924
     11        7          -0.000015044   -0.000012504    0.000004967
     12        6           0.000068425   -0.000113952    0.000176068
     13        7           0.000050268   -0.000131215   -0.000518040
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000081363   -0.000091599    0.000088234
     16        6           0.000042582    0.000128454   -0.000034713
     17        6           0.000096344   -0.000152585   -0.000145357
     18        7          -0.000086840    0.000078350   -0.000020965
     19        6           0.000050699    0.000202161   -0.000113375
     20        7          -0.000208455   -0.000138193    0.000354638
     21        1          -0.000144309   -0.000023106    0.000020823
     22        1           0.000005701   -0.000129671    0.000038154
     23        1          -0.000032071    0.000001917   -0.000029579
     24        1           0.000000490   -0.000006091   -0.000006050
     25        1          -0.000011945    0.000013584   -0.000016700
     26        1          -0.000015598   -0.000000481    0.000013694
     27        1          -0.000006394   -0.000003339    0.000023150
     28        1          -0.000005126   -0.000004934   -0.000000129
     29        1          -0.000013490   -0.000002408   -0.000030256
     30        1           0.000006491   -0.000009794   -0.000011882
     31        1          -0.000001182   -0.000032121   -0.000027596
     32        1           0.000047351   -0.000001552   -0.000001629
     33        1          -0.000053883    0.000102157   -0.000048448
     34        1           0.000013637    0.000011131   -0.000004236
     35        1          -0.000018529    0.000060640   -0.000006551
     36        1          -0.000007371   -0.000005962   -0.000031967
     37        1           0.000005929    0.000020454   -0.000010677
     38        1          -0.000025639    0.000008816   -0.000006631
     39        1           0.000033461    0.000020962   -0.000075959
     40        1           0.000078028   -0.000028094   -0.000006660
     41        1          -0.000066187    0.000022896   -0.000046898
     42        1           0.000030015    0.000005254    0.000056188
     43        1          -0.000011264   -0.000066379   -0.000000211
     44        8          -0.000148466   -0.000190642    0.000075565
     45        1           0.000066482    0.000192238   -0.000233720
     46        1           0.000182636   -0.000013051   -0.000176806
     47       29           0.000167245    0.000254357    0.000102974
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000006285   -0.000001779    0.000014558
     50        1          -0.000003332   -0.000000139   -0.000014268
     51        1           0.000002182    0.000010985   -0.000025508
     52        6          -0.000032535   -0.000360411   -0.000295342
     53        1           0.000111178    0.000195795    0.000066267
     54        1          -0.000012171    0.000055004    0.000098897
     55        6          -0.000104080   -0.000201357    0.000108236
     56        1           0.000078920    0.000040437   -0.000003588
     57        1          -0.000030904    0.000089538   -0.000017029
     58        6          -0.000144279   -0.000060655   -0.000061903
     59        8           0.000307068    0.000010856    0.000120029
     60        7           0.000091499    0.000231082    0.000194068
     61        1          -0.000015809   -0.000098049   -0.000015132
     62        1          -0.000037486   -0.000022669   -0.000061016
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000518040 RMS     0.000106417

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000272624 RMS     0.000064757
 Search for a local minimum.
 Step number   9 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5    6    7    8
                                                      9
 DE= -3.16D-05 DEPred=-2.01D-05 R= 1.58D+00
 TightC=F SS=  1.41D+00  RLast= 1.35D-01 DXNew= 9.4962D-01 4.0366D-01
 Trust test= 1.58D+00 RLast= 1.35D-01 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00086   0.00188   0.00230   0.00231   0.00237
     Eigenvalues ---    0.00241   0.00360   0.00388   0.00433   0.00728
     Eigenvalues ---    0.00834   0.01366   0.01424   0.01553   0.01667
     Eigenvalues ---    0.01773   0.01823   0.01863   0.01873   0.01956
     Eigenvalues ---    0.01978   0.02051   0.02120   0.02202   0.02269
     Eigenvalues ---    0.02289   0.02356   0.02369   0.02429   0.02555
     Eigenvalues ---    0.02717   0.03200   0.03429   0.03649   0.03723
     Eigenvalues ---    0.04073   0.04181   0.04383   0.04527   0.04673
     Eigenvalues ---    0.04702   0.04759   0.04935   0.05206   0.05306
     Eigenvalues ---    0.05320   0.05341   0.05383   0.05403   0.05407
     Eigenvalues ---    0.05482   0.05523   0.05531   0.05536   0.05638
     Eigenvalues ---    0.05879   0.06419   0.07188   0.08284   0.08509
     Eigenvalues ---    0.08674   0.08934   0.09036   0.09157   0.09530
     Eigenvalues ---    0.11147   0.11272   0.11585   0.12148   0.12302
     Eigenvalues ---    0.12362   0.12498   0.12711   0.12803   0.12982
     Eigenvalues ---    0.13629   0.14652   0.15173   0.15750   0.15973
     Eigenvalues ---    0.15993   0.15994   0.15995   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16008   0.16014
     Eigenvalues ---    0.16024   0.16139   0.16209   0.17945   0.19212
     Eigenvalues ---    0.19857   0.20980   0.21784   0.21979   0.22343
     Eigenvalues ---    0.22434   0.22781   0.22911   0.23177   0.23420
     Eigenvalues ---    0.23726   0.24561   0.24676   0.24962   0.25762
     Eigenvalues ---    0.26649   0.27270   0.27312   0.27558   0.28012
     Eigenvalues ---    0.28322   0.29769   0.30347   0.30841   0.31653
     Eigenvalues ---    0.31990   0.33722   0.33840   0.33883   0.33888
     Eigenvalues ---    0.33890   0.33905   0.33933   0.33934   0.33960
     Eigenvalues ---    0.33994   0.34032   0.34056   0.34077   0.34083
     Eigenvalues ---    0.34094   0.34104   0.34123   0.34126   0.34148
     Eigenvalues ---    0.34231   0.34288   0.34341   0.34366   0.35951
     Eigenvalues ---    0.36186   0.36285   0.36370   0.36992   0.38973
     Eigenvalues ---    0.40004   0.40723   0.42579   0.42840   0.44799
     Eigenvalues ---    0.45054   0.45450   0.45581   0.45654   0.45982
     Eigenvalues ---    0.48950   0.49687   0.50019   0.50749   0.54309
     Eigenvalues ---    0.54565   0.56006   0.70844   0.760191000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-3.69012602D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.63345   -0.65161   -0.11153    0.04843    0.08126
 Iteration  1 RMS(Cart)=  0.01058784 RMS(Int)=  0.00006069
 Iteration  2 RMS(Cart)=  0.00008291 RMS(Int)=  0.00000921
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000921
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00020   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00018   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00001   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00001   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972  -0.00006   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00002   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00000   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00003   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089  -0.00005   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00003   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00005   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00007   0.00000   0.00000   0.00000   6.94882
    R1        2.91760   0.00003   0.00014   0.00000   0.00015   2.91774
    R2        2.07119  -0.00014  -0.00015  -0.00004  -0.00019   2.07100
    R3        2.07099   0.00013  -0.00031   0.00023  -0.00009   2.07090
    R4        2.07529  -0.00002  -0.00005   0.00000  -0.00005   2.07524
    R5        2.93767   0.00005  -0.00006   0.00002  -0.00004   2.93763
    R6        2.07446   0.00000  -0.00002   0.00003   0.00001   2.07447
    R7        2.07475   0.00002   0.00003   0.00000   0.00002   2.07477
    R8        2.85808  -0.00004   0.00008  -0.00008   0.00000   2.85809
    R9        2.06746   0.00001   0.00002   0.00003   0.00005   2.06751
   R10        2.07206  -0.00001   0.00004  -0.00006  -0.00003   2.07204
   R11        2.37988   0.00000  -0.00018   0.00013  -0.00004   2.37983
   R12        2.57170  -0.00016  -0.00016  -0.00020  -0.00035   2.57135
   R13        4.78236   0.00022   0.00864   0.00926   0.01789   4.80025
   R14        1.97162   0.00018   0.00151   0.00020   0.00171   1.97333
   R15        2.93833  -0.00005   0.00004  -0.00023  -0.00019   2.93814
   R16        2.07179   0.00001   0.00004  -0.00002   0.00003   2.07182
   R17        2.07057   0.00000  -0.00003   0.00001  -0.00003   2.07054
   R18        2.07620   0.00000   0.00006  -0.00002   0.00004   2.07623
   R19        2.84359  -0.00004   0.00023  -0.00011   0.00013   2.84372
   R20        2.06939   0.00002   0.00009  -0.00005   0.00004   2.06944
   R21        2.07822   0.00001  -0.00015   0.00012  -0.00003   2.07819
   R22        2.62148   0.00001   0.00014  -0.00009   0.00006   2.62154
   R23        2.65502  -0.00001   0.00015  -0.00022  -0.00006   2.65496
   R24        2.65831   0.00003  -0.00026   0.00016  -0.00011   2.65820
   R25        2.04229   0.00003   0.00011   0.00001   0.00012   2.04241
   R26        2.58233   0.00002   0.00023  -0.00012   0.00012   2.58245
   R27        1.91294   0.00001  -0.00002   0.00000  -0.00002   1.91292
   R28        2.54035   0.00010  -0.00003   0.00010   0.00007   2.54042
   R29        2.03412  -0.00003   0.00000  -0.00008  -0.00008   2.03404
   R30        3.81829  -0.00024  -0.00084  -0.00017  -0.00101   3.81729
   R31        2.93417  -0.00001  -0.00011   0.00013   0.00002   2.93419
   R32        2.07394   0.00002   0.00002   0.00005   0.00007   2.07401
   R33        2.07212  -0.00001   0.00006  -0.00004   0.00002   2.07214
   R34        2.07149  -0.00002   0.00004  -0.00005  -0.00002   2.07147
   R35        2.83728   0.00001  -0.00012  -0.00007  -0.00018   2.83710
   R36        2.07082  -0.00007  -0.00017  -0.00001  -0.00018   2.07063
   R37        2.07500   0.00008   0.00008   0.00002   0.00010   2.07510
   R38        2.61724   0.00000  -0.00035  -0.00003  -0.00037   2.61687
   R39        2.65278  -0.00001   0.00042   0.00018   0.00060   2.65338
   R40        2.64580  -0.00017  -0.00009   0.00011   0.00002   2.64583
   R41        2.03591  -0.00001  -0.00002  -0.00002  -0.00004   2.03587
   R42        2.58942   0.00001  -0.00013  -0.00008  -0.00022   2.58921
   R43        1.91454   0.00000  -0.00001   0.00000  -0.00002   1.91452
   R44        2.53669   0.00012  -0.00001   0.00012   0.00011   2.53680
   R45        2.03758  -0.00001   0.00001   0.00002   0.00002   2.03760
   R46        3.74527  -0.00014  -0.00033   0.00002  -0.00030   3.74497
   R47        2.85568   0.00000  -0.00248  -0.00182  -0.00429   2.85139
   R48        1.85679   0.00013  -0.00010   0.00005  -0.00005   1.85674
   R49        3.54097   0.00027   0.00118   0.00046   0.00165   3.54261
   R50        3.92892   0.00014  -0.00188   0.00039  -0.00149   3.92743
   R51        2.07501   0.00001  -0.00004   0.00004   0.00000   2.07500
   R52        2.07520  -0.00001  -0.00006   0.00001  -0.00004   2.07516
   R53        2.07166   0.00000  -0.00001  -0.00002  -0.00003   2.07163
   R54        2.91371   0.00005  -0.00002   0.00013   0.00011   2.91382
   R55        2.07449   0.00022   0.00016   0.00016   0.00033   2.07482
   R56        2.06962  -0.00006   0.00025  -0.00002   0.00022   2.06985
   R57        2.94616  -0.00007  -0.00061   0.00042  -0.00019   2.94597
   R58        2.07395  -0.00007  -0.00004  -0.00008  -0.00012   2.07383
   R59        2.07052  -0.00004  -0.00007  -0.00011  -0.00018   2.07034
   R60        2.86911   0.00003  -0.00002   0.00003   0.00001   2.86912
   R61        2.42875   0.00015   0.00063   0.00005   0.00068   2.42943
   R62        2.55166  -0.00016  -0.00040  -0.00006  -0.00047   2.55120
   R63        1.92358  -0.00002   0.00009  -0.00002   0.00007   1.92366
   R64        1.91213   0.00004   0.00003   0.00007   0.00010   1.91222
    A1        1.94751  -0.00002  -0.00045   0.00006  -0.00039   1.94712
    A2        1.93020   0.00004  -0.00001   0.00009   0.00008   1.93028
    A3        1.92679  -0.00005   0.00018  -0.00023  -0.00005   1.92674
    A4        1.89300  -0.00002  -0.00009  -0.00010  -0.00019   1.89282
    A5        1.88335   0.00004  -0.00009   0.00022   0.00012   1.88347
    A6        1.88097   0.00001   0.00048  -0.00004   0.00045   1.88142
    A7        1.96793   0.00009  -0.00020   0.00017  -0.00003   1.96790
    A8        1.91556   0.00000   0.00024   0.00005   0.00029   1.91584
    A9        1.92147  -0.00004  -0.00008  -0.00011  -0.00018   1.92129
   A10        1.88967  -0.00004   0.00001  -0.00002   0.00000   1.88967
   A11        1.89700  -0.00003   0.00021  -0.00017   0.00004   1.89704
   A12        1.86930   0.00001  -0.00019   0.00007  -0.00012   1.86919
   A13        1.91239  -0.00014  -0.00002  -0.00038  -0.00039   1.91201
   A14        1.93267   0.00004   0.00004  -0.00020  -0.00016   1.93251
   A15        1.91066   0.00001   0.00028   0.00002   0.00030   1.91097
   A16        1.90873   0.00003   0.00003   0.00007   0.00010   1.90883
   A17        1.89757   0.00008  -0.00025   0.00043   0.00018   1.89775
   A18        1.90142  -0.00002  -0.00009   0.00007  -0.00002   1.90140
   A19        2.15765   0.00000  -0.00029   0.00031   0.00003   2.15768
   A20        1.99992   0.00005   0.00051  -0.00022   0.00028   2.00020
   A21        2.12332  -0.00005  -0.00035   0.00015  -0.00020   2.12312
   A22        1.75203   0.00003  -0.00032  -0.00123  -0.00157   1.75046
   A23        1.93218   0.00004  -0.00017  -0.00036  -0.00051   1.93167
   A24        1.93887   0.00001  -0.00004   0.00024   0.00020   1.93906
   A25        1.91942  -0.00004   0.00006  -0.00020  -0.00014   1.91928
   A26        1.95505  -0.00001   0.00027  -0.00010   0.00017   1.95522
   A27        1.88821   0.00002  -0.00009   0.00002  -0.00007   1.88814
   A28        1.88793   0.00001   0.00021   0.00001   0.00021   1.88814
   A29        1.87185   0.00003  -0.00043   0.00003  -0.00039   1.87146
   A30        1.97736   0.00018   0.00045   0.00011   0.00059   1.97795
   A31        1.91290  -0.00002  -0.00021   0.00016  -0.00005   1.91285
   A32        1.90827  -0.00005   0.00009  -0.00008   0.00000   1.90828
   A33        1.88418  -0.00007  -0.00032  -0.00006  -0.00038   1.88380
   A34        1.92133  -0.00008  -0.00001  -0.00016  -0.00018   1.92116
   A35        1.85573   0.00004  -0.00005   0.00003  -0.00003   1.85570
   A36        2.31352  -0.00019  -0.00028  -0.00015  -0.00042   2.31310
   A37        2.13488   0.00014   0.00027   0.00020   0.00047   2.13535
   A38        1.83424   0.00005   0.00002  -0.00002  -0.00001   1.83423
   A39        1.90400  -0.00002   0.00000   0.00004   0.00004   1.90405
   A40        2.25303  -0.00003   0.00040  -0.00025   0.00017   2.25320
   A41        2.12585   0.00005  -0.00042   0.00024  -0.00021   2.12565
   A42        1.90466  -0.00001  -0.00013   0.00013   0.00000   1.90466
   A43        2.18668   0.00001  -0.00007  -0.00006  -0.00013   2.18656
   A44        2.19180   0.00000   0.00020  -0.00008   0.00013   2.19193
   A45        1.91072  -0.00001  -0.00002  -0.00002  -0.00004   1.91068
   A46        2.17061  -0.00004  -0.00002  -0.00025  -0.00026   2.17034
   A47        2.20167   0.00005   0.00002   0.00027   0.00028   2.20195
   A48        1.87100  -0.00001   0.00014  -0.00013   0.00001   1.87101
   A49        2.20712   0.00009   0.00064   0.00030   0.00090   2.20802
   A50        2.17044  -0.00010  -0.00107  -0.00065  -0.00168   2.16876
   A51        1.94441  -0.00005   0.00004   0.00017   0.00020   1.94462
   A52        1.93187   0.00003   0.00028  -0.00018   0.00010   1.93197
   A53        1.92659   0.00003  -0.00013   0.00025   0.00012   1.92671
   A54        1.89252   0.00000  -0.00028  -0.00003  -0.00031   1.89220
   A55        1.88182   0.00001  -0.00003  -0.00015  -0.00018   1.88164
   A56        1.88475  -0.00001   0.00012  -0.00006   0.00005   1.88481
   A57        1.93810  -0.00007  -0.00025   0.00022  -0.00002   1.93808
   A58        1.90993   0.00004   0.00017   0.00012   0.00030   1.91022
   A59        1.91864   0.00001   0.00031  -0.00006   0.00024   1.91888
   A60        1.90631   0.00000   0.00020  -0.00068  -0.00048   1.90583
   A61        1.92857   0.00004  -0.00019   0.00038   0.00019   1.92876
   A62        1.86058  -0.00003  -0.00024   0.00001  -0.00023   1.86035
   A63        2.28820  -0.00007   0.00088   0.00011   0.00099   2.28919
   A64        2.15471   0.00008  -0.00093  -0.00005  -0.00099   2.15372
   A65        1.83324  -0.00001   0.00003  -0.00003   0.00000   1.83324
   A66        1.90648   0.00005   0.00012  -0.00014  -0.00002   1.90645
   A67        2.26362   0.00006   0.00042   0.00036   0.00078   2.26440
   A68        2.11297  -0.00011  -0.00052  -0.00020  -0.00073   2.11224
   A69        1.90384   0.00000  -0.00022   0.00018  -0.00004   1.90380
   A70        2.18904  -0.00006  -0.00007  -0.00015  -0.00022   2.18882
   A71        2.19004   0.00006   0.00026  -0.00003   0.00023   2.19027
   A72        1.90532  -0.00005   0.00015  -0.00025  -0.00010   1.90522
   A73        2.17322   0.00004  -0.00001   0.00019   0.00018   2.17340
   A74        2.20463   0.00000  -0.00014   0.00007  -0.00008   2.20455
   A75        1.87577   0.00001  -0.00007   0.00023   0.00015   1.87592
   A76        2.14850   0.00012  -0.00025   0.00017  -0.00008   2.14842
   A77        2.25307  -0.00013  -0.00009  -0.00062  -0.00072   2.25235
   A78        1.69409  -0.00013   0.00178   0.00056   0.00232   1.69641
   A79        2.24591   0.00010  -0.00355  -0.00128  -0.00480   2.24111
   A80        2.01619   0.00005  -0.00064  -0.00039  -0.00106   2.01513
   A81        1.91304   0.00000  -0.00260  -0.00196  -0.00454   1.90850
   A82        1.69722  -0.00003  -0.00114  -0.00045  -0.00156   1.69566
   A83        1.82972  -0.00004   0.00008  -0.00039  -0.00032   1.82939
   A84        2.05938   0.00000   0.00088   0.00068   0.00157   2.06095
   A85        2.60871   0.00007   0.00137   0.00057   0.00192   2.61063
   A86        1.60861  -0.00013  -0.00138  -0.00050  -0.00189   1.60672
   A87        1.67045   0.00015   0.00062   0.00058   0.00121   1.67166
   A88        1.88102  -0.00001   0.00000   0.00001   0.00001   1.88103
   A89        1.88093   0.00001  -0.00013   0.00008  -0.00005   1.88088
   A90        1.94639   0.00003   0.00037   0.00002   0.00039   1.94678
   A91        1.88155   0.00002   0.00008   0.00005   0.00013   1.88167
   A92        1.94646  -0.00001  -0.00039   0.00002  -0.00036   1.94610
   A93        1.92484  -0.00004   0.00007  -0.00018  -0.00011   1.92474
   A94        1.91342  -0.00008  -0.00113  -0.00028  -0.00141   1.91201
   A95        1.91268  -0.00008   0.00077  -0.00028   0.00049   1.91317
   A96        1.99551   0.00012  -0.00006  -0.00018  -0.00025   1.99526
   A97        1.86481   0.00003  -0.00078   0.00002  -0.00075   1.86405
   A98        1.88790  -0.00003   0.00002  -0.00002   0.00000   1.88790
   A99        1.88486   0.00004   0.00114   0.00077   0.00191   1.88677
   A100       1.92395   0.00008   0.00143   0.00005   0.00147   1.92542
   A101       1.92577   0.00000  -0.00123   0.00001  -0.00122   1.92455
   A102       1.88928  -0.00017   0.00013   0.00023   0.00036   1.88964
   A103       1.88977  -0.00001   0.00035  -0.00001   0.00034   1.89011
   A104       1.93612   0.00005  -0.00001  -0.00003  -0.00004   1.93608
   A105       1.89902   0.00006  -0.00072  -0.00026  -0.00098   1.89805
   A106       2.09178   0.00012   0.00038   0.00026   0.00067   2.09245
   A107       2.07824  -0.00008  -0.00017   0.00001  -0.00017   2.07807
   A108       2.11118  -0.00005  -0.00027  -0.00017  -0.00045   2.11073
   A109       2.32820  -0.00009   0.00066  -0.00072  -0.00009   2.32811
   A110       2.08211   0.00008   0.00034  -0.00001   0.00033   2.08244
   A111       2.11638   0.00003  -0.00028   0.00050   0.00022   2.11659
   A112       2.06637  -0.00009  -0.00010  -0.00035  -0.00044   2.06592
   A113       2.96272   0.00012   0.00290   0.00349   0.00639   2.96911
   A114       3.13849  -0.00007   0.00073   0.00216   0.00290   3.14139
    D1        1.08045  -0.00001  -0.00233   0.00272   0.00040   1.08085
    D2       -3.09463   0.00001  -0.00228   0.00285   0.00058  -3.09405
    D3       -1.04123   0.00000  -0.00241   0.00291   0.00050  -1.04073
    D4       -1.02835   0.00000  -0.00191   0.00275   0.00085  -1.02751
    D5        1.07975   0.00002  -0.00186   0.00288   0.00102   1.08078
    D6        3.13316   0.00001  -0.00199   0.00294   0.00095   3.13410
    D7       -3.10846   0.00000  -0.00262   0.00288   0.00026  -3.10819
    D8       -1.00035   0.00001  -0.00257   0.00301   0.00044  -0.99991
    D9        1.05305   0.00000  -0.00270   0.00307   0.00036   1.05341
   D10       -1.01047   0.00005  -0.00047   0.00470   0.00422  -1.00625
   D11        1.09647   0.00002  -0.00042   0.00442   0.00399   1.10046
   D12       -3.08999   0.00003  -0.00032   0.00439   0.00406  -3.08593
   D13       -3.13330   0.00002  -0.00065   0.00454   0.00388  -3.12942
   D14       -1.02636  -0.00001  -0.00060   0.00425   0.00365  -1.02271
   D15        1.07037   0.00000  -0.00050   0.00423   0.00372   1.07409
   D16        1.12501   0.00004  -0.00055   0.00455   0.00400   1.12901
   D17       -3.05124   0.00001  -0.00050   0.00427   0.00377  -3.04747
   D18       -0.95451   0.00002  -0.00040   0.00424   0.00384  -0.95067
   D19       -1.15504  -0.00002  -0.00068  -0.00286  -0.00355  -1.15859
   D20        1.91463   0.00005  -0.00264   0.00085  -0.00180   1.91282
   D21        3.00674   0.00000  -0.00074  -0.00242  -0.00317   3.00357
   D22       -0.20678   0.00007  -0.00270   0.00129  -0.00142  -0.20820
   D23        0.93252  -0.00004  -0.00050  -0.00280  -0.00331   0.92922
   D24       -2.28099   0.00003  -0.00247   0.00091  -0.00156  -2.28255
   D25       -3.06859   0.00006   0.00063   0.00303   0.00366  -3.06493
   D26        0.14984  -0.00002   0.00270  -0.00092   0.00177   0.15162
   D27       -3.02915  -0.00009  -0.00129  -0.00140  -0.00269  -3.03184
   D28        0.04209  -0.00002  -0.00321   0.00223  -0.00097   0.04112
   D29       -0.63510   0.00002   0.00081   0.00094   0.00173  -0.63337
   D30       -0.51875   0.00001   0.00227  -0.00111   0.00119  -0.51756
   D31        1.70491   0.00005   0.00164  -0.00071   0.00092   1.70583
   D32       -1.01078  -0.00001   0.00231  -0.00052   0.00180  -1.00898
   D33        1.09475   0.00000   0.00207  -0.00040   0.00167   1.09642
   D34        3.12246   0.00000   0.00194  -0.00033   0.00161   3.12407
   D35       -3.10066  -0.00001   0.00241  -0.00057   0.00185  -3.09882
   D36       -0.99514   0.00000   0.00216  -0.00045   0.00172  -0.99342
   D37        1.03257   0.00001   0.00203  -0.00038   0.00166   1.03423
   D38        1.10273  -0.00001   0.00274  -0.00041   0.00232   1.10506
   D39       -3.07492   0.00000   0.00250  -0.00029   0.00220  -3.07273
   D40       -1.04721   0.00001   0.00237  -0.00022   0.00214  -1.04508
   D41        2.13111   0.00002   0.00711   0.00443   0.01155   2.14266
   D42       -0.96930  -0.00001   0.00638   0.00354   0.00994  -0.95936
   D43        0.00940  -0.00002   0.00730   0.00420   0.01150   0.02090
   D44       -3.09101  -0.00004   0.00658   0.00331   0.00989  -3.08112
   D45       -2.00934   0.00002   0.00754   0.00429   0.01184  -1.99750
   D46        1.17344   0.00000   0.00682   0.00340   0.01023   1.18367
   D47       -3.08924  -0.00006  -0.00130  -0.00055  -0.00187  -3.09110
   D48        0.07852  -0.00006  -0.00029  -0.00165  -0.00196   0.07656
   D49        0.01631  -0.00003  -0.00066   0.00023  -0.00044   0.01587
   D50       -3.09912  -0.00003   0.00035  -0.00086  -0.00053  -3.09966
   D51        3.09948   0.00003   0.00126   0.00051   0.00177   3.10125
   D52       -0.03279   0.00001   0.00104   0.00078   0.00182  -0.03096
   D53       -0.01070   0.00001   0.00072  -0.00017   0.00055  -0.01014
   D54        3.14022   0.00000   0.00050   0.00011   0.00060   3.14083
   D55       -0.01623   0.00004   0.00037  -0.00021   0.00018  -0.01606
   D56        2.85338  -0.00005  -0.00093  -0.00217  -0.00307   2.85031
   D57        3.10146   0.00004  -0.00054   0.00078   0.00027   3.10173
   D58       -0.31210  -0.00005  -0.00184  -0.00118  -0.00298  -0.31508
   D59       -0.13952   0.00003   0.01207   0.01099   0.02307  -0.11644
   D60        0.00087   0.00001  -0.00051   0.00004  -0.00046   0.00041
   D61       -3.12092  -0.00001   0.00030   0.00039   0.00068  -3.12024
   D62        3.13310   0.00003  -0.00029  -0.00024  -0.00052   3.13258
   D63        0.01132   0.00000   0.00052   0.00011   0.00062   0.01194
   D64        0.00930  -0.00003   0.00009   0.00010   0.00018   0.00947
   D65       -2.86749   0.00002   0.00103   0.00182   0.00284  -2.86466
   D66        3.13064  -0.00001  -0.00074  -0.00026  -0.00100   3.12964
   D67        0.25385   0.00005   0.00020   0.00146   0.00166   0.25551
   D68       -3.07015   0.00010   0.00067  -0.00023   0.00046  -3.06970
   D69        0.44267   0.00008  -0.00021  -0.00019  -0.00037   0.44231
   D70       -1.38840  -0.00007  -0.00138  -0.00093  -0.00228  -1.39068
   D71       -0.24465   0.00001  -0.00060  -0.00239  -0.00297  -0.24762
   D72       -3.01501  -0.00001  -0.00148  -0.00235  -0.00380  -3.01880
   D73        1.43710  -0.00016  -0.00265  -0.00309  -0.00571   1.43139
   D74       -1.04893  -0.00001  -0.00140   0.00005  -0.00134  -1.05028
   D75        3.12847   0.00001  -0.00160   0.00067  -0.00093   3.12755
   D76        1.09068   0.00001  -0.00159   0.00063  -0.00096   1.08972
   D77        1.05831  -0.00002  -0.00154   0.00000  -0.00154   1.05677
   D78       -1.04747  -0.00001  -0.00174   0.00063  -0.00112  -1.04859
   D79       -3.08527  -0.00001  -0.00173   0.00058  -0.00115  -3.08642
   D80       -3.13913  -0.00001  -0.00130  -0.00003  -0.00133  -3.14046
   D81        1.03828   0.00001  -0.00150   0.00059  -0.00092   1.03736
   D82       -0.99952   0.00001  -0.00149   0.00055  -0.00095  -1.00046
   D83       -1.40294  -0.00001  -0.01767  -0.00780  -0.02548  -1.42842
   D84        1.59158   0.00001  -0.01788  -0.00756  -0.02544   1.56615
   D85        0.70497   0.00001  -0.01749  -0.00795  -0.02544   0.67953
   D86       -2.58369   0.00002  -0.01769  -0.00771  -0.02540  -2.60909
   D87        2.74639   0.00000  -0.01777  -0.00813  -0.02590   2.72049
   D88       -0.54227   0.00001  -0.01797  -0.00788  -0.02585  -0.56812
   D89        3.00025   0.00004  -0.00010  -0.00076  -0.00085   2.99940
   D90       -0.15831   0.00004   0.00084   0.00057   0.00141  -0.15690
   D91       -0.01442   0.00002   0.00016  -0.00097  -0.00080  -0.01522
   D92        3.11021   0.00002   0.00110   0.00036   0.00145   3.11167
   D93       -3.01835  -0.00005   0.00008   0.00050   0.00058  -3.01777
   D94        0.14712  -0.00001   0.00127   0.00049   0.00176   0.14888
   D95        0.00866  -0.00004   0.00001   0.00071   0.00072   0.00937
   D96       -3.10905   0.00000   0.00120   0.00069   0.00189  -3.10716
   D97        0.01516   0.00001  -0.00028   0.00089   0.00061   0.01577
   D98       -3.01993   0.00003   0.00346   0.00295   0.00640  -3.01353
   D99       -3.11119   0.00001  -0.00113  -0.00030  -0.00143  -3.11262
   D100       0.13690   0.00003   0.00261   0.00175   0.00436   0.14126
   D101       0.00051   0.00005  -0.00019  -0.00018  -0.00036   0.00015
   D102      -3.13672   0.00004   0.00027  -0.00004   0.00023  -3.13648
   D103       3.11821   0.00001  -0.00139  -0.00016  -0.00155   3.11666
   D104      -0.01902   0.00000  -0.00093  -0.00002  -0.00095  -0.01998
   D105      -0.00948  -0.00004   0.00028  -0.00043  -0.00015  -0.00963
   D106       3.01713  -0.00004  -0.00377  -0.00258  -0.00634   3.01079
   D107       3.12765  -0.00003  -0.00018  -0.00057  -0.00075   3.12690
   D108      -0.12892  -0.00003  -0.00423  -0.00272  -0.00695  -0.13587
   D109       1.51129   0.00013   0.00541   0.00549   0.01091   1.52220
   D110      -2.39216   0.00005   0.00537   0.00436   0.00973  -2.38243
   D111      -0.55823   0.00015   0.00487   0.00493   0.00980  -0.54842
   D112      -1.49929   0.00014   0.01001   0.00795   0.01797  -1.48133
   D113       0.88044   0.00006   0.00997   0.00682   0.01679   0.89723
   D114       2.71438   0.00016   0.00947   0.00739   0.01686   2.73123
   D115       0.49951  -0.00005  -0.00269  -0.00185  -0.00454   0.49497
   D116      -1.93001  -0.00012   0.00097  -0.00034   0.00063  -1.92939
   D117      -1.40620   0.00004   0.00416   0.00244   0.00659  -1.39962
   D118       2.52258   0.00012   0.00436   0.00358   0.00794   2.53052
   D119       0.70498   0.00009   0.00535   0.00327   0.00862   0.71360
   D120       0.75509   0.00001   0.00238   0.00146   0.00384   0.75893
   D121      -1.59931   0.00008   0.00258   0.00260   0.00519  -1.59412
   D122       2.86627   0.00005   0.00357   0.00229   0.00588   2.87215
   D123       1.95358   0.00009  -0.00883  -0.00236  -0.01119   1.94239
   D124      -2.59507  -0.00002  -0.01077  -0.00306  -0.01380  -2.60887
   D125       0.03101   0.00005  -0.00956  -0.00246  -0.01201   0.01900
   D126       3.10092  -0.00002   0.00445  -0.00243   0.00202   3.10294
   D127       1.05943   0.00004   0.00560  -0.00214   0.00346   1.06290
   D128      -1.05917  -0.00003   0.00359  -0.00280   0.00079  -1.05837
   D129      -1.07830  -0.00001   0.00444  -0.00239   0.00205  -1.07625
   D130      -3.11979   0.00005   0.00559  -0.00209   0.00350  -3.11629
   D131       1.04479  -0.00002   0.00358  -0.00275   0.00083   1.04562
   D132       1.01172  -0.00002   0.00433  -0.00243   0.00190   1.01363
   D133      -1.02977   0.00004   0.00548  -0.00213   0.00335  -1.02642
   D134       3.13482  -0.00003   0.00347  -0.00279   0.00068   3.13549
   D135       0.99662   0.00003  -0.00043   0.00350   0.00307   0.99968
   D136      -1.08980  -0.00001  -0.00099   0.00347   0.00248  -1.08732
   D137       3.11712   0.00002   0.00052   0.00364   0.00415   3.12127
   D138       3.13367  -0.00001  -0.00191   0.00299   0.00109   3.13476
   D139       1.04725  -0.00005  -0.00247   0.00297   0.00050   1.04775
   D140      -1.02901  -0.00002  -0.00096   0.00314   0.00217  -1.02684
   D141      -1.13723   0.00003  -0.00222   0.00341   0.00119  -1.13604
   D142       3.05953  -0.00001  -0.00278   0.00339   0.00060   3.06014
   D143       0.98327   0.00002  -0.00128   0.00356   0.00228   0.98555
   D144       1.31101   0.00001   0.00960   0.00516   0.01477   1.32578
   D145      -1.76362   0.00001   0.01069   0.00339   0.01409  -1.74952
   D146      -2.85919   0.00002   0.01144   0.00536   0.01680  -2.84240
   D147       0.34936   0.00003   0.01253   0.00359   0.01612   0.36549
   D148      -0.78210   0.00007   0.01142   0.00516   0.01658  -0.76552
   D149       2.42646   0.00008   0.01251   0.00340   0.01591   2.44237
   D150      -2.45336   0.00010   0.00432   0.00187   0.00620  -2.44716
   D151       0.61998   0.00009   0.00321   0.00368   0.00690   0.62687
   D152       2.93398   0.00005   0.00134   0.00129   0.00263   2.93661
   D153       0.00024   0.00001   0.00158   0.00050   0.00208   0.00233
   D154      -0.13988   0.00005   0.00242  -0.00052   0.00190  -0.13798
   D155      -3.07361   0.00001   0.00266  -0.00130   0.00136  -3.07226
         Item               Value     Threshold  Converged?
 Maximum Force            0.000270     0.000450     YES
 RMS     Force            0.000064     0.000300     YES
 Maximum Displacement     0.063314     0.001800     NO 
 RMS     Displacement     0.010611     0.001200     NO 
 Predicted change in Energy=-1.173910D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.231983    0.329301    1.302182
      2          6           0       -5.211935    0.679873    0.161681
      3          6           0       -5.133451   -0.319131   -1.026755
      4          6           0       -3.720480   -0.355413   -1.564950
      5          8           0       -3.166554    0.620666   -2.136273
      6          8           0       -3.046509   -1.509578   -1.309677
      7          6           0       -1.444977    4.668466    1.913765
      8          6           0       -1.478000    4.362465    0.389734
      9          6           0       -0.516845    3.280155   -0.021726
     10          6           0       -0.692690    2.067166   -0.671515
     11          7           0        0.855931    3.343008    0.270508
     12          6           0        1.462051    2.203569   -0.178735
     13          7           0        0.545106    1.403560   -0.750071
     14          6           0        5.931917    0.929683    1.877593
     15          6           0        5.873367   -0.480558    1.230532
     16          6           0        4.782895   -0.556651    0.201420
     17          6           0        3.420466   -0.767889    0.331046
     18          7           0        4.975604   -0.242925   -1.153557
     19          6           0        3.764143   -0.257881   -1.793439
     20          7           0        2.802582   -0.567086   -0.909199
     21          1           0       -3.190220    0.367499    0.964059
     22          1           0       -4.434414   -0.675825    1.689075
     23          1           0       -4.343417    1.037809    2.133791
     24          1           0       -6.241160    0.680327    0.543488
     25          1           0       -5.006693    1.690794   -0.214281
     26          1           0       -5.426161   -1.323939   -0.707872
     27          1           0       -5.806696    0.010608   -1.826925
     28          1           0       -1.666443    3.769928    2.501633
     29          1           0       -2.193348    5.430345    2.158709
     30          1           0       -0.468536    5.056347    2.235080
     31          1           0       -2.485754    4.046395    0.100294
     32          1           0       -1.270294    5.285112   -0.171501
     33          1           0       -1.592676    1.645679   -1.096368
     34          1           0        1.318037    4.107838    0.746099
     35          1           0        2.510401    1.987859   -0.064734
     36          1           0        6.130180    1.706591    1.128158
     37          1           0        4.985703    1.165514    2.379035
     38          1           0        6.731787    0.973702    2.625841
     39          1           0        5.688684   -1.230975    2.007315
     40          1           0        6.844461   -0.727031    0.781041
     41          1           0        2.847256   -1.054633    1.196992
     42          1           0        5.870155   -0.058518   -1.591947
     43          1           0        3.625012   -0.055586   -2.843365
     44          8           0       -0.677061   -1.074660   -2.127166
     45          1           0       -2.050244   -1.429406   -1.612125
     46          1           0       -0.965834   -0.445238   -2.824180
     47         29           0        0.835407   -0.555313   -1.148850
     48          6           0       -2.486179   -1.997228    3.755143
     49          1           0       -3.055028   -2.928857    3.874226
     50          1           0       -1.728399   -1.963304    4.549185
     51          1           0       -3.176755   -1.160909    3.914691
     52          6           0       -1.844079   -1.900749    2.356595
     53          1           0       -1.317994   -0.941981    2.259198
     54          1           0       -2.627212   -1.911409    1.590889
     55          6           0       -0.834821   -3.044050    2.033246
     56          1           0       -1.323920   -4.021959    2.127126
     57          1           0        0.009538   -3.013445    2.730674
     58          6           0       -0.311540   -2.832450    0.623794
     59          8           0        0.563862   -1.918951    0.395855
     60          7           0       -0.834246   -3.560233   -0.386010
     61          1           0       -0.622547   -3.302402   -1.347747
     62          1           0       -1.566163   -4.239020   -0.220192
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1842255      0.1023810      0.0873529
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.9174292216 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20011 LenP2D=   75365.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.64D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000391   -0.000247    0.000315 Ang=  -0.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97483185     A.U. after   17 cycles
            NFock= 17  Conv=0.63D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20011 LenP2D=   75365.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000034868    0.000031290    0.000073280
      3        6          -0.000039383   -0.000054127   -0.000192171
      4        6          -0.000107058   -0.000192844    0.000045562
      5        8          -0.000152698    0.000099878    0.000104401
      6        8           0.000081723    0.000222174    0.000058958
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000048777   -0.000091387    0.000039923
      9        6           0.000092867   -0.000008596    0.000139523
     10        6          -0.000101236   -0.000055434    0.000016946
     11        7          -0.000002160   -0.000007253   -0.000085794
     12        6           0.000003880   -0.000024028    0.000298142
     13        7           0.000110337   -0.000054365   -0.000441088
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000053379   -0.000071835    0.000021666
     16        6           0.000202249    0.000015832   -0.000154480
     17        6          -0.000020736   -0.000009635   -0.000075335
     18        7          -0.000035964    0.000065751    0.000102375
     19        6           0.000003911    0.000089899   -0.000068699
     20        7          -0.000188657   -0.000083503    0.000215408
     21        1          -0.000058889   -0.000034208    0.000027830
     22        1          -0.000037855   -0.000079311    0.000049051
     23        1          -0.000038113   -0.000007693   -0.000010192
     24        1           0.000010640   -0.000005546    0.000012093
     25        1          -0.000001228    0.000008259   -0.000014319
     26        1           0.000007309    0.000003126    0.000010853
     27        1           0.000004283    0.000006305    0.000032846
     28        1          -0.000001091    0.000002546    0.000001580
     29        1          -0.000015885   -0.000000782   -0.000028783
     30        1           0.000013043   -0.000019395   -0.000009576
     31        1           0.000007799   -0.000014716   -0.000033669
     32        1           0.000044603    0.000014984    0.000000373
     33        1          -0.000057591    0.000134886   -0.000031393
     34        1           0.000027368    0.000011558   -0.000008007
     35        1          -0.000014600    0.000059084   -0.000007443
     36        1           0.000007672   -0.000007489   -0.000025637
     37        1           0.000002959   -0.000003184    0.000001750
     38        1          -0.000022858    0.000004094   -0.000016327
     39        1          -0.000014142    0.000009763   -0.000065119
     40        1           0.000082348    0.000003765    0.000010287
     41        1          -0.000032942    0.000008474   -0.000035699
     42        1           0.000027839    0.000026212    0.000034701
     43        1          -0.000007688   -0.000053225    0.000006566
     44        8          -0.000093295   -0.000010510    0.000275747
     45        1          -0.000113459   -0.000057320   -0.000206148
     46        1           0.000185280   -0.000073136   -0.000228440
     47       29           0.000089172    0.000132540   -0.000063788
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000004532   -0.000004533   -0.000006503
     50        1          -0.000013058   -0.000008151    0.000007651
     51        1           0.000010229    0.000018999   -0.000008268
     52        6          -0.000109398   -0.000166717   -0.000217253
     53        1           0.000106091    0.000111122    0.000013957
     54        1           0.000084215   -0.000077874    0.000115486
     55        6           0.000050179   -0.000052576    0.000023558
     56        1          -0.000029172    0.000071608    0.000013627
     57        1          -0.000013913    0.000003330    0.000004600
     58        6           0.000067761    0.000032759   -0.000171816
     59        8           0.000035334   -0.000138004    0.000332250
     60        7           0.000076511    0.000095747    0.000089421
     61        1          -0.000050734   -0.000035195    0.000026776
     62        1          -0.000006801   -0.000014368   -0.000053325
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000441088 RMS     0.000088177

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000229071 RMS     0.000058886
 Search for a local minimum.
 Step number  10 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8    9
                                                     10
 DE= -1.78D-05 DEPred=-1.17D-05 R= 1.52D+00
 TightC=F SS=  1.41D+00  RLast= 9.90D-02 DXNew= 9.4962D-01 2.9714D-01
 Trust test= 1.52D+00 RLast= 9.90D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00081   0.00169   0.00230   0.00231   0.00237
     Eigenvalues ---    0.00243   0.00340   0.00374   0.00439   0.00727
     Eigenvalues ---    0.00834   0.01355   0.01434   0.01545   0.01697
     Eigenvalues ---    0.01796   0.01819   0.01865   0.01881   0.01908
     Eigenvalues ---    0.01980   0.02038   0.02114   0.02176   0.02265
     Eigenvalues ---    0.02283   0.02346   0.02375   0.02415   0.02530
     Eigenvalues ---    0.02641   0.03232   0.03438   0.03542   0.03721
     Eigenvalues ---    0.04085   0.04222   0.04378   0.04590   0.04701
     Eigenvalues ---    0.04752   0.04765   0.04937   0.05235   0.05306
     Eigenvalues ---    0.05320   0.05341   0.05386   0.05401   0.05414
     Eigenvalues ---    0.05483   0.05521   0.05532   0.05571   0.05604
     Eigenvalues ---    0.05890   0.06424   0.07233   0.08284   0.08527
     Eigenvalues ---    0.08689   0.08931   0.09081   0.09161   0.09527
     Eigenvalues ---    0.11036   0.11183   0.11604   0.12158   0.12336
     Eigenvalues ---    0.12362   0.12498   0.12718   0.12831   0.13001
     Eigenvalues ---    0.13958   0.14666   0.15191   0.15586   0.15959
     Eigenvalues ---    0.15993   0.15995   0.15995   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16004   0.16008   0.16018
     Eigenvalues ---    0.16029   0.16151   0.16199   0.18174   0.19189
     Eigenvalues ---    0.19839   0.20994   0.21732   0.21971   0.22310
     Eigenvalues ---    0.22437   0.22779   0.22905   0.23189   0.23372
     Eigenvalues ---    0.23729   0.24581   0.24716   0.25131   0.25612
     Eigenvalues ---    0.26667   0.27285   0.27295   0.27559   0.28017
     Eigenvalues ---    0.28339   0.29390   0.30309   0.30848   0.31652
     Eigenvalues ---    0.32040   0.33727   0.33839   0.33882   0.33888
     Eigenvalues ---    0.33890   0.33905   0.33933   0.33934   0.33961
     Eigenvalues ---    0.33994   0.34038   0.34051   0.34078   0.34092
     Eigenvalues ---    0.34103   0.34107   0.34122   0.34126   0.34148
     Eigenvalues ---    0.34236   0.34284   0.34347   0.34383   0.35815
     Eigenvalues ---    0.35998   0.36215   0.36359   0.36566   0.39236
     Eigenvalues ---    0.39944   0.40647   0.42576   0.42815   0.44807
     Eigenvalues ---    0.45069   0.45450   0.45581   0.45651   0.46018
     Eigenvalues ---    0.48676   0.49685   0.50155   0.50845   0.54381
     Eigenvalues ---    0.54551   0.55558   0.71399   0.760681000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-2.86635449D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.17036    0.33386   -1.14944    0.56745    0.07777
 Iteration  1 RMS(Cart)=  0.00744860 RMS(Int)=  0.00002933
 Iteration  2 RMS(Cart)=  0.00003850 RMS(Int)=  0.00000869
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000869
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00014   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00015   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00005   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00001   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972  -0.00006   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00005   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00002   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089  -0.00004   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00006   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00004   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00006   0.00000   0.00000   0.00000   6.94882
    R1        2.91774   0.00001   0.00018  -0.00014   0.00004   2.91779
    R2        2.07100  -0.00007  -0.00031   0.00016  -0.00015   2.07085
    R3        2.07090   0.00010   0.00010  -0.00005   0.00004   2.07094
    R4        2.07524  -0.00001  -0.00007   0.00003  -0.00005   2.07519
    R5        2.93763   0.00010   0.00016   0.00005   0.00021   2.93783
    R6        2.07447  -0.00001  -0.00003   0.00003   0.00000   2.07447
    R7        2.07477   0.00001   0.00004  -0.00002   0.00002   2.07479
    R8        2.85809  -0.00004  -0.00006  -0.00011  -0.00016   2.85792
    R9        2.06751   0.00000   0.00004  -0.00004   0.00001   2.06751
   R10        2.07204  -0.00002  -0.00003  -0.00005  -0.00008   2.07196
   R11        2.37983   0.00003  -0.00012   0.00012   0.00000   2.37983
   R12        2.57135  -0.00007  -0.00010  -0.00012  -0.00022   2.57112
   R13        4.80025   0.00018   0.00724   0.00690   0.01414   4.81439
   R14        1.97333   0.00000   0.00091  -0.00014   0.00076   1.97410
   R15        2.93814  -0.00003  -0.00011   0.00001  -0.00009   2.93805
   R16        2.07182   0.00000   0.00005  -0.00006   0.00001   2.07183
   R17        2.07054   0.00000  -0.00004   0.00003  -0.00002   2.07051
   R18        2.07623   0.00000   0.00004  -0.00003   0.00001   2.07625
   R19        2.84372  -0.00004  -0.00007   0.00007   0.00001   2.84373
   R20        2.06944   0.00001   0.00011  -0.00010   0.00001   2.06945
   R21        2.07819   0.00002  -0.00007   0.00012   0.00005   2.07824
   R22        2.62154   0.00001   0.00009   0.00000   0.00009   2.62163
   R23        2.65496  -0.00004   0.00001  -0.00021  -0.00019   2.65477
   R24        2.65820   0.00011   0.00004   0.00015   0.00019   2.65839
   R25        2.04241   0.00001   0.00012  -0.00001   0.00011   2.04252
   R26        2.58245  -0.00006   0.00009  -0.00015  -0.00005   2.58240
   R27        1.91292   0.00002   0.00002   0.00000   0.00002   1.91293
   R28        2.54042   0.00015   0.00013   0.00009   0.00022   2.54064
   R29        2.03404  -0.00003  -0.00008   0.00000  -0.00008   2.03396
   R30        3.81729  -0.00006  -0.00148   0.00062  -0.00085   3.81643
   R31        2.93419  -0.00002  -0.00012   0.00004  -0.00009   2.93410
   R32        2.07401   0.00001   0.00004   0.00000   0.00005   2.07406
   R33        2.07214   0.00000   0.00003  -0.00004   0.00000   2.07214
   R34        2.07147  -0.00003  -0.00005  -0.00001  -0.00006   2.07141
   R35        2.83710  -0.00006  -0.00004  -0.00011  -0.00014   2.83696
   R36        2.07063  -0.00005  -0.00027   0.00014  -0.00012   2.07051
   R37        2.07510   0.00007   0.00027  -0.00013   0.00014   2.07524
   R38        2.61687   0.00008  -0.00010   0.00008  -0.00001   2.61686
   R39        2.65338  -0.00011   0.00007   0.00002   0.00009   2.65348
   R40        2.64583  -0.00015  -0.00034   0.00010  -0.00024   2.64559
   R41        2.03587  -0.00001  -0.00004   0.00001  -0.00003   2.03584
   R42        2.58921   0.00007   0.00003  -0.00012  -0.00008   2.58913
   R43        1.91452   0.00002   0.00001   0.00001   0.00002   1.91454
   R44        2.53680   0.00009   0.00015   0.00007   0.00022   2.53703
   R45        2.03760  -0.00002  -0.00003   0.00001  -0.00002   2.03758
   R46        3.74497  -0.00010  -0.00081   0.00017  -0.00063   3.74434
   R47        2.85139   0.00004  -0.00024  -0.00101  -0.00125   2.85014
   R48        1.85674   0.00013   0.00011  -0.00005   0.00006   1.85680
   R49        3.54261   0.00015   0.00102   0.00007   0.00110   3.54371
   R50        3.92743   0.00023  -0.00004   0.00103   0.00098   3.92841
   R51        2.07500   0.00001   0.00000   0.00000   0.00001   2.07501
   R52        2.07516   0.00000  -0.00006   0.00002  -0.00004   2.07512
   R53        2.07163   0.00001   0.00001  -0.00002  -0.00001   2.07162
   R54        2.91382   0.00008   0.00028   0.00015   0.00042   2.91423
   R55        2.07482   0.00015   0.00058  -0.00018   0.00040   2.07522
   R56        2.06985  -0.00014  -0.00008   0.00001  -0.00007   2.06978
   R57        2.94597  -0.00008  -0.00043   0.00029  -0.00015   2.94582
   R58        2.07383  -0.00005  -0.00021   0.00008  -0.00013   2.07370
   R59        2.07034  -0.00001  -0.00008  -0.00009  -0.00018   2.07016
   R60        2.86912   0.00001   0.00017  -0.00006   0.00010   2.86922
   R61        2.42943  -0.00010   0.00036  -0.00004   0.00031   2.42974
   R62        2.55120  -0.00008  -0.00044   0.00017  -0.00026   2.55093
   R63        1.92366  -0.00005  -0.00008   0.00006  -0.00002   1.92363
   R64        1.91222   0.00001   0.00005   0.00002   0.00007   1.91229
    A1        1.94712   0.00004  -0.00015   0.00034   0.00019   1.94731
    A2        1.93028  -0.00001   0.00008  -0.00024  -0.00015   1.93013
    A3        1.92674  -0.00005  -0.00012  -0.00015  -0.00028   1.92646
    A4        1.89282  -0.00001  -0.00014   0.00000  -0.00014   1.89267
    A5        1.88347   0.00002   0.00010   0.00022   0.00032   1.88379
    A6        1.88142   0.00000   0.00025  -0.00018   0.00008   1.88150
    A7        1.96790   0.00011   0.00013  -0.00002   0.00011   1.96801
    A8        1.91584  -0.00005   0.00004  -0.00014  -0.00010   1.91575
    A9        1.92129  -0.00002  -0.00004   0.00001  -0.00003   1.92126
   A10        1.88967  -0.00002  -0.00003   0.00015   0.00011   1.88978
   A11        1.89704  -0.00005   0.00006  -0.00015  -0.00009   1.89695
   A12        1.86919   0.00002  -0.00017   0.00016  -0.00001   1.86918
   A13        1.91201  -0.00011  -0.00046  -0.00025  -0.00070   1.91131
   A14        1.93251   0.00005   0.00003   0.00007   0.00009   1.93260
   A15        1.91097  -0.00001   0.00029  -0.00024   0.00005   1.91101
   A16        1.90883   0.00003   0.00011   0.00020   0.00031   1.90914
   A17        1.89775   0.00005   0.00005   0.00004   0.00008   1.89783
   A18        1.90140  -0.00001  -0.00002   0.00019   0.00017   1.90157
   A19        2.15768  -0.00008  -0.00010  -0.00027  -0.00037   2.15731
   A20        2.00020   0.00012   0.00053  -0.00021   0.00032   2.00052
   A21        2.12312  -0.00004  -0.00046   0.00040  -0.00006   2.12306
   A22        1.75046  -0.00002  -0.00031  -0.00126  -0.00158   1.74888
   A23        1.93167   0.00014   0.00048   0.00035   0.00084   1.93251
   A24        1.93906   0.00001  -0.00006   0.00021   0.00015   1.93921
   A25        1.91928  -0.00004  -0.00025   0.00005  -0.00020   1.91909
   A26        1.95522  -0.00001   0.00008  -0.00007   0.00001   1.95523
   A27        1.88814   0.00001   0.00002  -0.00004  -0.00001   1.88813
   A28        1.88814   0.00000   0.00018  -0.00012   0.00004   1.88819
   A29        1.87146   0.00003   0.00003  -0.00004   0.00000   1.87146
   A30        1.97795   0.00013   0.00067  -0.00002   0.00069   1.97865
   A31        1.91285   0.00000   0.00021   0.00003   0.00023   1.91309
   A32        1.90828  -0.00005  -0.00025  -0.00001  -0.00028   1.90799
   A33        1.88380  -0.00005  -0.00022  -0.00001  -0.00024   1.88356
   A34        1.92116  -0.00006  -0.00060   0.00015  -0.00046   1.92070
   A35        1.85570   0.00002   0.00016  -0.00015   0.00002   1.85572
   A36        2.31310  -0.00013  -0.00051   0.00007  -0.00046   2.31264
   A37        2.13535   0.00006   0.00041  -0.00003   0.00040   2.13575
   A38        1.83423   0.00007   0.00015  -0.00002   0.00012   1.83436
   A39        1.90405  -0.00004  -0.00009   0.00005  -0.00002   1.90402
   A40        2.25320  -0.00007  -0.00009  -0.00025  -0.00034   2.25286
   A41        2.12565   0.00011   0.00016   0.00022   0.00037   2.12601
   A42        1.90466   0.00000  -0.00012   0.00007  -0.00004   1.90462
   A43        2.18656   0.00002   0.00002   0.00002   0.00005   2.18660
   A44        2.19193  -0.00002   0.00010  -0.00010  -0.00001   2.19192
   A45        1.91068   0.00002   0.00005   0.00009   0.00014   1.91082
   A46        2.17034  -0.00006  -0.00023  -0.00018  -0.00041   2.16993
   A47        2.20195   0.00004   0.00018   0.00010   0.00028   2.20223
   A48        1.87101  -0.00005   0.00001  -0.00020  -0.00019   1.87082
   A49        2.20802   0.00010   0.00020   0.00034   0.00050   2.20852
   A50        2.16876  -0.00006  -0.00089  -0.00075  -0.00161   2.16715
   A51        1.94462  -0.00004  -0.00036   0.00024  -0.00012   1.94449
   A52        1.93197   0.00000   0.00033  -0.00021   0.00012   1.93208
   A53        1.92671   0.00001   0.00011   0.00002   0.00013   1.92685
   A54        1.89220   0.00002  -0.00022   0.00011  -0.00013   1.89208
   A55        1.88164   0.00001   0.00011  -0.00014  -0.00003   1.88161
   A56        1.88481   0.00000   0.00005  -0.00002   0.00002   1.88483
   A57        1.93808  -0.00010  -0.00038   0.00002  -0.00034   1.93773
   A58        1.91022   0.00004   0.00027   0.00006   0.00032   1.91054
   A59        1.91888   0.00002   0.00021  -0.00015   0.00006   1.91894
   A60        1.90583  -0.00001  -0.00003  -0.00024  -0.00027   1.90557
   A61        1.92876   0.00008   0.00021   0.00012   0.00033   1.92909
   A62        1.86035  -0.00002  -0.00028   0.00019  -0.00009   1.86026
   A63        2.28919  -0.00016   0.00027  -0.00021   0.00006   2.28925
   A64        2.15372   0.00015  -0.00012  -0.00002  -0.00014   2.15359
   A65        1.83324   0.00001  -0.00003   0.00008   0.00004   1.83328
   A66        1.90645   0.00004   0.00022  -0.00020   0.00001   1.90647
   A67        2.26440   0.00003   0.00044   0.00025   0.00069   2.26509
   A68        2.11224  -0.00007  -0.00065  -0.00004  -0.00069   2.11155
   A69        1.90380  -0.00002  -0.00013   0.00009  -0.00004   1.90376
   A70        2.18882  -0.00003  -0.00030   0.00000  -0.00030   2.18852
   A71        2.19027   0.00005   0.00041  -0.00010   0.00031   2.19058
   A72        1.90522   0.00000   0.00008  -0.00012  -0.00004   1.90518
   A73        2.17340   0.00001   0.00008   0.00008   0.00016   2.17356
   A74        2.20455  -0.00002  -0.00016   0.00004  -0.00012   2.20443
   A75        1.87592  -0.00003  -0.00013   0.00017   0.00004   1.87596
   A76        2.14842   0.00013   0.00032   0.00049   0.00081   2.14923
   A77        2.25235  -0.00009  -0.00039  -0.00088  -0.00126   2.25108
   A78        1.69641  -0.00010  -0.00005   0.00044   0.00038   1.69679
   A79        2.24111   0.00015  -0.00049   0.00026  -0.00021   2.24090
   A80        2.01513   0.00003  -0.00070  -0.00024  -0.00096   2.01417
   A81        1.90850   0.00003  -0.00084  -0.00170  -0.00255   1.90595
   A82        1.69566   0.00000  -0.00066  -0.00034  -0.00095   1.69471
   A83        1.82939  -0.00002  -0.00031   0.00010  -0.00024   1.82915
   A84        2.06095   0.00003  -0.00001   0.00050   0.00051   2.06146
   A85        2.61063   0.00000   0.00064  -0.00024   0.00038   2.61101
   A86        1.60672  -0.00010  -0.00072  -0.00002  -0.00077   1.60595
   A87        1.67166   0.00011   0.00122   0.00037   0.00161   1.67327
   A88        1.88103  -0.00001  -0.00002   0.00003   0.00002   1.88105
   A89        1.88088   0.00002  -0.00010   0.00017   0.00006   1.88093
   A90        1.94678  -0.00001   0.00034  -0.00016   0.00019   1.94697
   A91        1.88167   0.00000   0.00003   0.00002   0.00005   1.88173
   A92        1.94610   0.00003  -0.00017   0.00006  -0.00010   1.94600
   A93        1.92474  -0.00003  -0.00009  -0.00011  -0.00021   1.92453
   A94        1.91201  -0.00005  -0.00109   0.00024  -0.00085   1.91116
   A95        1.91317  -0.00006   0.00024  -0.00012   0.00012   1.91329
   A96        1.99526   0.00019   0.00028  -0.00006   0.00022   1.99548
   A97        1.86405   0.00006  -0.00032   0.00012  -0.00019   1.86386
   A98        1.88790  -0.00007  -0.00032   0.00017  -0.00015   1.88775
   A99        1.88677  -0.00007   0.00118  -0.00034   0.00084   1.88761
   A100       1.92542  -0.00001   0.00077  -0.00032   0.00045   1.92587
   A101       1.92455   0.00007  -0.00076   0.00016  -0.00061   1.92395
   A102       1.88964  -0.00020  -0.00040   0.00035  -0.00006   1.88958
   A103       1.89011  -0.00002   0.00041   0.00005   0.00046   1.89057
   A104       1.93608   0.00009   0.00022  -0.00016   0.00006   1.93614
   A105       1.89805   0.00007  -0.00025  -0.00008  -0.00033   1.89772
   A106       2.09245   0.00002   0.00062  -0.00001   0.00059   2.09303
   A107       2.07807  -0.00001  -0.00027  -0.00013  -0.00039   2.07768
   A108       2.11073  -0.00001  -0.00038   0.00010  -0.00028   2.11045
   A109       2.32811  -0.00015  -0.00004  -0.00115  -0.00117   2.32694
   A110       2.08244   0.00002   0.00046  -0.00013   0.00033   2.08278
   A111       2.11659   0.00004  -0.00007   0.00037   0.00030   2.11689
   A112       2.06592  -0.00006  -0.00045  -0.00024  -0.00069   2.06523
   A113       2.96911  -0.00002   0.00215   0.00122   0.00337   2.97248
   A114       3.14139  -0.00013  -0.00085  -0.00129  -0.00213   3.13926
    D1        1.08085  -0.00002  -0.00144  -0.00138  -0.00281   1.07804
    D2       -3.09405   0.00000  -0.00137  -0.00130  -0.00266  -3.09671
    D3       -1.04073  -0.00001  -0.00157  -0.00118  -0.00275  -1.04348
    D4       -1.02751  -0.00003  -0.00121  -0.00144  -0.00265  -1.03016
    D5        1.08078  -0.00001  -0.00114  -0.00136  -0.00250   1.07828
    D6        3.13410  -0.00002  -0.00135  -0.00125  -0.00259   3.13151
    D7       -3.10819   0.00001  -0.00150  -0.00097  -0.00248  -3.11067
    D8       -0.99991   0.00002  -0.00143  -0.00089  -0.00233  -1.00224
    D9        1.05341   0.00001  -0.00164  -0.00078  -0.00242   1.05100
   D10       -1.00625  -0.00001   0.00098  -0.00231  -0.00134  -1.00758
   D11        1.10046  -0.00001   0.00084  -0.00218  -0.00135   1.09911
   D12       -3.08593   0.00001   0.00102  -0.00206  -0.00105  -3.08697
   D13       -3.12942  -0.00001   0.00087  -0.00223  -0.00136  -3.13078
   D14       -1.02271  -0.00001   0.00072  -0.00210  -0.00137  -1.02409
   D15        1.07409   0.00000   0.00091  -0.00198  -0.00107   1.07302
   D16        1.12901   0.00001   0.00105  -0.00241  -0.00136   1.12765
   D17       -3.04747   0.00000   0.00091  -0.00228  -0.00137  -3.04884
   D18       -0.95067   0.00002   0.00109  -0.00216  -0.00107  -0.95174
   D19       -1.15859   0.00005  -0.00052   0.00050  -0.00002  -1.15861
   D20        1.91282   0.00003  -0.00102  -0.00078  -0.00180   1.91103
   D21        3.00357   0.00004  -0.00033   0.00045   0.00011   3.00368
   D22       -0.20820   0.00002  -0.00084  -0.00083  -0.00167  -0.20986
   D23        0.92922   0.00000  -0.00041   0.00008  -0.00033   0.92889
   D24       -2.28255  -0.00002  -0.00091  -0.00120  -0.00210  -2.28466
   D25       -3.06493  -0.00003   0.00064  -0.00054   0.00011  -3.06483
   D26        0.15162  -0.00001   0.00114   0.00085   0.00199   0.15361
   D27       -3.03184  -0.00004  -0.00202  -0.00044  -0.00245  -3.03429
   D28        0.04112  -0.00006  -0.00249  -0.00172  -0.00421   0.03691
   D29       -0.63337   0.00001   0.00110  -0.00054   0.00054  -0.63283
   D30       -0.51756   0.00000   0.00181  -0.00058   0.00124  -0.51633
   D31        1.70583   0.00003   0.00095   0.00003   0.00099   1.70682
   D32       -1.00898  -0.00002  -0.00026  -0.00002  -0.00027  -1.00925
   D33        1.09642   0.00000   0.00006  -0.00002   0.00005   1.09648
   D34        3.12407   0.00000   0.00022  -0.00018   0.00004   3.12412
   D35       -3.09882  -0.00001  -0.00009  -0.00013  -0.00022  -3.09904
   D36       -0.99342   0.00000   0.00023  -0.00014   0.00010  -0.99331
   D37        1.03423   0.00001   0.00040  -0.00030   0.00009   1.03433
   D38        1.10506  -0.00002  -0.00002  -0.00007  -0.00010   1.10496
   D39       -3.07273   0.00000   0.00030  -0.00008   0.00022  -3.07251
   D40       -1.04508   0.00000   0.00047  -0.00024   0.00021  -1.04486
   D41        2.14266   0.00003   0.00291   0.00304   0.00596   2.14862
   D42       -0.95936  -0.00001   0.00127   0.00224   0.00351  -0.95585
   D43        0.02090  -0.00002   0.00236   0.00302   0.00539   0.02628
   D44       -3.08112  -0.00005   0.00072   0.00222   0.00294  -3.07819
   D45       -1.99750   0.00002   0.00262   0.00312   0.00575  -1.99175
   D46        1.18367  -0.00002   0.00098   0.00232   0.00330   1.18696
   D47       -3.09110  -0.00005  -0.00185  -0.00023  -0.00209  -3.09320
   D48        0.07656  -0.00004  -0.00133  -0.00095  -0.00228   0.07428
   D49        0.01587  -0.00001  -0.00041   0.00048   0.00005   0.01592
   D50       -3.09966  -0.00001   0.00011  -0.00024  -0.00013  -3.09979
   D51        3.10125   0.00001   0.00137  -0.00033   0.00106   3.10231
   D52       -0.03096   0.00001   0.00106   0.00043   0.00149  -0.02947
   D53       -0.01014  -0.00002   0.00014  -0.00094  -0.00080  -0.01094
   D54        3.14083  -0.00001  -0.00018  -0.00019  -0.00037   3.14046
   D55       -0.01606   0.00004   0.00054   0.00016   0.00071  -0.01535
   D56        2.85031  -0.00003  -0.00220  -0.00229  -0.00447   2.84584
   D57        3.10173   0.00003   0.00006   0.00081   0.00087   3.10260
   D58       -0.31508  -0.00004  -0.00268  -0.00164  -0.00431  -0.31939
   D59       -0.11644   0.00003   0.00656   0.00987   0.01643  -0.10001
   D60        0.00041   0.00004   0.00020   0.00108   0.00128   0.00169
   D61       -3.12024  -0.00001   0.00020   0.00054   0.00073  -3.11951
   D62        3.13258   0.00004   0.00051   0.00033   0.00085   3.13343
   D63        0.01194  -0.00001   0.00052  -0.00022   0.00030   0.01224
   D64        0.00947  -0.00005  -0.00045  -0.00076  -0.00122   0.00826
   D65       -2.86466  -0.00001   0.00202   0.00141   0.00341  -2.86125
   D66        3.12964   0.00000  -0.00046  -0.00021  -0.00066   3.12898
   D67        0.25551   0.00004   0.00201   0.00196   0.00396   0.25947
   D68       -3.06970   0.00003   0.00137  -0.00067   0.00070  -3.06900
   D69        0.44231   0.00006   0.00145  -0.00006   0.00139   0.44370
   D70       -1.39068  -0.00008   0.00017  -0.00078  -0.00062  -1.39130
   D71       -0.24762  -0.00004  -0.00164  -0.00339  -0.00503  -0.25265
   D72       -3.01880  -0.00002  -0.00156  -0.00278  -0.00434  -3.02314
   D73        1.43139  -0.00015  -0.00284  -0.00350  -0.00634   1.42505
   D74       -1.05028  -0.00003  -0.00212   0.00107  -0.00104  -1.05132
   D75        3.12755   0.00002  -0.00202   0.00131  -0.00070   3.12685
   D76        1.08972   0.00001  -0.00196   0.00113  -0.00082   1.08890
   D77        1.05677  -0.00003  -0.00242   0.00122  -0.00120   1.05556
   D78       -1.04859   0.00002  -0.00232   0.00147  -0.00086  -1.04946
   D79       -3.08642   0.00000  -0.00226   0.00128  -0.00098  -3.08740
   D80       -3.14046  -0.00003  -0.00208   0.00107  -0.00101  -3.14147
   D81        1.03736   0.00003  -0.00199   0.00131  -0.00067   1.03669
   D82       -1.00046   0.00001  -0.00193   0.00113  -0.00079  -1.00125
   D83       -1.42842   0.00005  -0.00386  -0.00247  -0.00633  -1.43475
   D84        1.56615   0.00003  -0.00262  -0.00412  -0.00674   1.55941
   D85        0.67953   0.00002  -0.00378  -0.00254  -0.00632   0.67321
   D86       -2.60909   0.00001  -0.00254  -0.00419  -0.00673  -2.61581
   D87        2.72049   0.00004  -0.00402  -0.00237  -0.00639   2.71409
   D88       -0.56812   0.00003  -0.00278  -0.00403  -0.00680  -0.57493
   D89        2.99940   0.00004   0.00107  -0.00063   0.00046   2.99986
   D90       -0.15690   0.00002   0.00165  -0.00028   0.00137  -0.15553
   D91       -0.01522   0.00004   0.00001   0.00080   0.00082  -0.01439
   D92        3.11167   0.00002   0.00059   0.00115   0.00174   3.11341
   D93       -3.01777  -0.00004  -0.00113   0.00025  -0.00089  -3.01866
   D94        0.14888   0.00000  -0.00039   0.00071   0.00031   0.14919
   D95        0.00937  -0.00007  -0.00013  -0.00106  -0.00120   0.00817
   D96       -3.10716  -0.00002   0.00060  -0.00060   0.00000  -3.10716
   D97        0.01577   0.00000   0.00011  -0.00025  -0.00015   0.01562
   D98       -3.01353   0.00000   0.00181   0.00170   0.00350  -3.01003
   D99       -3.11262   0.00002  -0.00042  -0.00057  -0.00099  -3.11361
   D100       0.14126   0.00002   0.00128   0.00138   0.00266   0.14393
   D101       0.00015   0.00007   0.00020   0.00094   0.00115   0.00130
   D102      -3.13648   0.00005   0.00065   0.00047   0.00113  -3.13535
   D103       3.11666   0.00002  -0.00054   0.00048  -0.00006   3.11660
   D104      -0.01998   0.00000  -0.00009   0.00001  -0.00009  -0.02006
   D105      -0.00963  -0.00004  -0.00019  -0.00043  -0.00061  -0.01024
   D106       3.01079  -0.00003  -0.00198  -0.00241  -0.00436   3.00643
   D107       3.12690  -0.00002  -0.00065   0.00006  -0.00059   3.12631
   D108      -0.13587  -0.00001  -0.00244  -0.00192  -0.00434  -0.14021
   D109       1.52220   0.00012   0.00409   0.00449   0.00861   1.53081
   D110      -2.38243   0.00006   0.00280   0.00341   0.00621  -2.37622
   D111      -0.54842   0.00010   0.00430   0.00402   0.00832  -0.54010
   D112      -1.48133   0.00012   0.00616   0.00678   0.01296  -1.46836
   D113       0.89723   0.00005   0.00487   0.00570   0.01057   0.90779
   D114       2.73123   0.00010   0.00637   0.00631   0.01268   2.74391
   D115       0.49497   0.00003  -0.00183   0.00039  -0.00143   0.49354
   D116      -1.92939  -0.00011  -0.00061  -0.00016  -0.00077  -1.93016
   D117      -1.39962   0.00002   0.00160   0.00160   0.00319  -1.39643
   D118       2.53052   0.00008   0.00296   0.00281   0.00576   2.53628
   D119       0.71360   0.00009   0.00195   0.00231   0.00426   0.71786
   D120       0.75893   0.00006   0.00007   0.00232   0.00238   0.76131
   D121      -1.59412   0.00012   0.00143   0.00353   0.00495  -1.58916
   D122       2.87215   0.00012   0.00042   0.00302   0.00345   2.87561
   D123       1.94239   0.00012  -0.00343  -0.00066  -0.00412   1.93827
   D124      -2.60887   0.00007  -0.00459  -0.00099  -0.00556  -2.61443
   D125       0.01900   0.00007  -0.00380  -0.00115  -0.00497   0.01403
   D126       3.10294  -0.00001   0.00071  -0.00135  -0.00064   3.10231
   D127       1.06290  -0.00001   0.00159  -0.00156   0.00002   1.06292
   D128      -1.05837   0.00000  -0.00032  -0.00099  -0.00131  -1.05969
   D129      -1.07625   0.00000   0.00081  -0.00137  -0.00056  -1.07680
   D130      -3.11629  -0.00001   0.00169  -0.00159   0.00010  -3.11619
   D131       1.04562   0.00000  -0.00022  -0.00101  -0.00123   1.04439
   D132       1.01363   0.00000   0.00068  -0.00138  -0.00069   1.01293
   D133      -1.02642  -0.00001   0.00155  -0.00159  -0.00003  -1.02646
   D134       3.13549   0.00000  -0.00035  -0.00102  -0.00137   3.13413
   D135       0.99968   0.00001  -0.00126   0.00343   0.00217   1.00186
   D136      -1.08732  -0.00001  -0.00177   0.00347   0.00170  -1.08562
   D137       3.12127  -0.00001  -0.00077   0.00325   0.00249   3.12376
   D138       3.13476   0.00002  -0.00271   0.00382   0.00112   3.13587
   D139       1.04775   0.00000  -0.00322   0.00386   0.00065   1.04840
   D140      -1.02684   0.00000  -0.00222   0.00365   0.00143  -1.02541
   D141      -1.13604   0.00001  -0.00263   0.00388   0.00125  -1.13479
   D142       3.06014  -0.00001  -0.00314   0.00392   0.00078   3.06091
   D143       0.98555   0.00000  -0.00214   0.00370   0.00156   0.98711
   D144       1.32578   0.00003   0.00868   0.00342   0.01209   1.33787
   D145      -1.74952   0.00005   0.00934   0.00409   0.01342  -1.73610
   D146      -2.84240  -0.00006   0.00950   0.00314   0.01265  -2.82975
   D147       0.36549  -0.00003   0.01016   0.00382   0.01398   0.37946
   D148      -0.76552   0.00002   0.00998   0.00306   0.01304  -0.75248
   D149       2.44237   0.00005   0.01064   0.00373   0.01437   2.45674
   D150      -2.44716   0.00008   0.00145   0.00102   0.00247  -2.44470
   D151       0.62687   0.00006   0.00079   0.00033   0.00111   0.62798
   D152       2.93661  -0.00002   0.00053  -0.00099  -0.00046   2.93614
   D153       0.00233  -0.00001   0.00089  -0.00092  -0.00003   0.00230
   D154      -0.13798   0.00000   0.00116  -0.00031   0.00085  -0.13713
   D155      -3.07226   0.00001   0.00152  -0.00024   0.00128  -3.07098
         Item               Value     Threshold  Converged?
 Maximum Force            0.000232     0.000450     YES
 RMS     Force            0.000058     0.000300     YES
 Maximum Displacement     0.057091     0.001800     NO 
 RMS     Displacement     0.007457     0.001200     NO 
 Predicted change in Energy=-6.951773D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.232582    0.330260    1.301877
      2          6           0       -5.212354    0.682254    0.161630
      3          6           0       -5.134975   -0.316213   -1.027473
      4          6           0       -3.722336   -0.351364   -1.566373
      5          8           0       -3.169621    0.625636   -2.137291
      6          8           0       -3.046571   -1.504214   -1.310522
      7          6           0       -1.441534    4.665868    1.920219
      8          6           0       -1.475706    4.359131    0.396412
      9          6           0       -0.514822    3.277055   -0.016315
     10          6           0       -0.691038    2.066872   -0.671314
     11          7           0        0.857618    3.337766    0.277460
     12          6           0        1.463160    2.199330   -0.175017
     13          7           0        0.546401    1.402570   -0.751444
     14          6           0        5.931636    0.919756    1.882907
     15          6           0        5.874252   -0.486665    1.227594
     16          6           0        4.783669   -0.557170    0.198313
     17          6           0        3.422375   -0.776549    0.326258
     18          7           0        4.974153   -0.227514   -1.153244
     19          6           0        3.762666   -0.242875   -1.792976
     20          7           0        2.803019   -0.566166   -0.911520
     21          1           0       -3.190974    0.364894    0.963151
     22          1           0       -4.437712   -0.673864    1.690007
     23          1           0       -4.341766    1.040095    2.132619
     24          1           0       -6.241493    0.683540    0.543672
     25          1           0       -5.006206    1.693170   -0.213880
     26          1           0       -5.427232   -1.321252   -0.708891
     27          1           0       -5.808808    0.013969   -1.826908
     28          1           0       -1.662454    3.767681    2.508835
     29          1           0       -2.189862    5.427768    2.165168
     30          1           0       -0.464928    5.054151    2.240574
     31          1           0       -2.483597    4.042859    0.107649
     32          1           0       -1.268434    5.281691   -0.165180
     33          1           0       -1.591229    1.648085   -1.098538
     34          1           0        1.319880    4.100432    0.756381
     35          1           0        2.511104    1.982419   -0.059957
     36          1           0        6.130195    1.701039    1.138071
     37          1           0        4.984889    1.152425    2.384814
     38          1           0        6.730818    0.959902    2.632057
     39          1           0        5.689980   -1.241968    1.999633
     40          1           0        6.845625   -0.729813    0.776712
     41          1           0        2.850253   -1.074270    1.189192
     42          1           0        5.867711   -0.033910   -1.589708
     43          1           0        3.621972   -0.031004   -2.840792
     44          8           0       -0.676853   -1.074028   -2.130033
     45          1           0       -2.050688   -1.424486   -1.615724
     46          1           0       -0.963184   -0.444492   -2.827996
     47         29           0        0.836125   -0.555805   -1.150795
     48          6           0       -2.490282   -2.001078    3.752763
     49          1           0       -3.051941   -2.936329    3.877495
     50          1           0       -1.731506   -1.957442    4.545352
     51          1           0       -3.186824   -1.169119    3.909109
     52          6           0       -1.850981   -1.906609    2.352555
     53          1           0       -1.333017   -0.943698    2.250251
     54          1           0       -2.635066   -1.926914    1.588071
     55          6           0       -0.832222   -3.042597    2.033644
     56          1           0       -1.312656   -4.024357    2.131193
     57          1           0        0.011727   -3.001396    2.730875
     58          6           0       -0.310404   -2.831754    0.623481
     59          8           0        0.567411   -1.920738    0.393960
     60          7           0       -0.838061   -3.556543   -0.385716
     61          1           0       -0.627677   -3.298920   -1.347785
     62          1           0       -1.572503   -4.232490   -0.219239
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1843206      0.1023336      0.0873637
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.9620691497 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20007 LenP2D=   75363.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.64D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000745    0.000012    0.000141 Ang=  -0.09 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97484388     A.U. after   16 cycles
            NFock= 16  Conv=0.52D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20007 LenP2D=   75363.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000013846    0.000018888    0.000054242
      3        6          -0.000035179   -0.000045618   -0.000126722
      4        6           0.000033358   -0.000060018    0.000164060
      5        8          -0.000109942    0.000076352    0.000023977
      6        8           0.000161081    0.000082265   -0.000151650
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000013909   -0.000044539    0.000012993
      9        6           0.000021028    0.000001298    0.000019136
     10        6          -0.000073333   -0.000042046   -0.000006381
     11        7          -0.000017443   -0.000070632   -0.000005706
     12        6           0.000009450    0.000061810    0.000159159
     13        7           0.000059521    0.000031874   -0.000156285
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000020178   -0.000034135   -0.000010437
     16        6           0.000179126    0.000057557   -0.000140771
     17        6          -0.000049631   -0.000027956   -0.000022020
     18        7          -0.000002742   -0.000101289    0.000109635
     19        6          -0.000055288    0.000132408   -0.000027075
     20        7          -0.000067608   -0.000030623    0.000042912
     21        1          -0.000031083   -0.000016843    0.000017520
     22        1          -0.000012021   -0.000078942    0.000051601
     23        1          -0.000023569   -0.000007192    0.000015461
     24        1           0.000008650   -0.000008093    0.000011717
     25        1          -0.000004555   -0.000005660   -0.000027138
     26        1           0.000002116    0.000007091    0.000009191
     27        1          -0.000012434    0.000010699    0.000025584
     28        1           0.000000758    0.000002956    0.000002593
     29        1          -0.000011536    0.000003118   -0.000017179
     30        1           0.000009715   -0.000013400   -0.000005310
     31        1           0.000003429    0.000001292   -0.000015738
     32        1           0.000018622    0.000015192   -0.000001082
     33        1          -0.000025644    0.000099900   -0.000034774
     34        1           0.000018227   -0.000004105    0.000006023
     35        1          -0.000002462    0.000032951   -0.000016902
     36        1           0.000013211   -0.000007052   -0.000011935
     37        1           0.000000864   -0.000018984    0.000006196
     38        1          -0.000005846    0.000005326   -0.000007309
     39        1          -0.000026941    0.000001557   -0.000032796
     40        1           0.000038462    0.000021326    0.000014348
     41        1           0.000005239   -0.000018425   -0.000011182
     42        1           0.000011354    0.000004427    0.000000946
     43        1          -0.000001805   -0.000022104    0.000004052
     44        8          -0.000098982    0.000073908    0.000327583
     45        1          -0.000228917   -0.000044940    0.000001081
     46        1           0.000219685   -0.000116303   -0.000230505
     47       29          -0.000010193    0.000009160   -0.000156453
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000001987   -0.000003087   -0.000019291
     50        1          -0.000008002   -0.000008203    0.000014300
     51        1           0.000013532    0.000012697   -0.000003702
     52        6          -0.000131083    0.000046301   -0.000070085
     53        1           0.000047003    0.000002392   -0.000009858
     54        1           0.000035921   -0.000075557    0.000059382
     55        6           0.000169657   -0.000012656   -0.000004095
     56        1          -0.000068553    0.000045096    0.000021107
     57        1           0.000000718   -0.000051154    0.000014720
     58        6           0.000030613    0.000173358   -0.000203409
     59        8          -0.000043793   -0.000171585    0.000364928
     60        7           0.000026484   -0.000046141   -0.000001790
     61        1          -0.000019290    0.000017159    0.000018201
     62        1           0.000023323   -0.000015684   -0.000010767
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000364928 RMS     0.000072745

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000187716 RMS     0.000040071
 Search for a local minimum.
 Step number  11 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8    9
                                                     10   11
 DE= -1.20D-05 DEPred=-6.95D-06 R= 1.73D+00
 TightC=F SS=  1.41D+00  RLast= 5.63D-02 DXNew= 9.4962D-01 1.6900D-01
 Trust test= 1.73D+00 RLast= 5.63D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00081   0.00145   0.00230   0.00231   0.00234
     Eigenvalues ---    0.00244   0.00320   0.00397   0.00458   0.00731
     Eigenvalues ---    0.00829   0.01319   0.01434   0.01458   0.01627
     Eigenvalues ---    0.01704   0.01818   0.01861   0.01879   0.01972
     Eigenvalues ---    0.01990   0.02037   0.02108   0.02158   0.02260
     Eigenvalues ---    0.02280   0.02340   0.02373   0.02491   0.02590
     Eigenvalues ---    0.02627   0.03239   0.03446   0.03472   0.03719
     Eigenvalues ---    0.04085   0.04249   0.04362   0.04578   0.04663
     Eigenvalues ---    0.04710   0.04763   0.04965   0.05192   0.05303
     Eigenvalues ---    0.05318   0.05340   0.05386   0.05402   0.05416
     Eigenvalues ---    0.05486   0.05519   0.05533   0.05540   0.05635
     Eigenvalues ---    0.05893   0.06421   0.07186   0.08289   0.08545
     Eigenvalues ---    0.08667   0.08910   0.09143   0.09171   0.09526
     Eigenvalues ---    0.10905   0.11202   0.11635   0.12156   0.12343
     Eigenvalues ---    0.12401   0.12519   0.12751   0.12895   0.13047
     Eigenvalues ---    0.14174   0.14661   0.15207   0.15578   0.15943
     Eigenvalues ---    0.15992   0.15994   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16004   0.16008   0.16015   0.16030
     Eigenvalues ---    0.16057   0.16152   0.16191   0.17990   0.19219
     Eigenvalues ---    0.19847   0.20975   0.21613   0.21955   0.22304
     Eigenvalues ---    0.22441   0.22769   0.22825   0.23001   0.23230
     Eigenvalues ---    0.23734   0.24116   0.24722   0.25121   0.25523
     Eigenvalues ---    0.26683   0.27192   0.27294   0.27566   0.28019
     Eigenvalues ---    0.28336   0.29171   0.30281   0.30845   0.31652
     Eigenvalues ---    0.31999   0.33725   0.33839   0.33881   0.33888
     Eigenvalues ---    0.33891   0.33908   0.33933   0.33934   0.33962
     Eigenvalues ---    0.33994   0.34035   0.34058   0.34080   0.34094
     Eigenvalues ---    0.34107   0.34120   0.34126   0.34148   0.34164
     Eigenvalues ---    0.34238   0.34287   0.34345   0.34429   0.34999
     Eigenvalues ---    0.35962   0.36206   0.36352   0.36471   0.39405
     Eigenvalues ---    0.40283   0.40639   0.42583   0.42761   0.44803
     Eigenvalues ---    0.45041   0.45450   0.45581   0.45649   0.45759
     Eigenvalues ---    0.48632   0.49678   0.50124   0.50774   0.54274
     Eigenvalues ---    0.54443   0.55408   0.71677   0.760661000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-1.71358343D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56066   -0.16087   -0.77403    0.35086    0.02338
 Iteration  1 RMS(Cart)=  0.00845021 RMS(Int)=  0.00003667
 Iteration  2 RMS(Cart)=  0.00006032 RMS(Int)=  0.00000471
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000471
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00007   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00012   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00008   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129  -0.00002   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00000   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00001   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00005   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00002   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089  -0.00005   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00000   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00002   0.00000   0.00000   0.00000   6.94882
    R1        2.91779   0.00000   0.00002   0.00002   0.00005   2.91784
    R2        2.07085  -0.00004  -0.00013  -0.00009  -0.00021   2.07064
    R3        2.07094   0.00009   0.00019   0.00003   0.00021   2.07116
    R4        2.07519   0.00001  -0.00003   0.00003   0.00000   2.07519
    R5        2.93783   0.00005   0.00017   0.00009   0.00026   2.93809
    R6        2.07447   0.00000   0.00001  -0.00002  -0.00001   2.07446
    R7        2.07479   0.00000   0.00001   0.00000   0.00001   2.07481
    R8        2.85792   0.00000  -0.00016   0.00011  -0.00006   2.85787
    R9        2.06751   0.00000   0.00001  -0.00004  -0.00003   2.06749
   R10        2.07196  -0.00001  -0.00008   0.00002  -0.00006   2.07190
   R11        2.37983   0.00004   0.00006  -0.00001   0.00005   2.37988
   R12        2.57112  -0.00003  -0.00017  -0.00003  -0.00020   2.57092
   R13        4.81439   0.00012   0.00958   0.00626   0.01584   4.83023
   R14        1.97410  -0.00018   0.00010  -0.00004   0.00006   1.97416
   R15        2.93805  -0.00003  -0.00014  -0.00001  -0.00015   2.93790
   R16        2.07183   0.00000  -0.00001   0.00000   0.00000   2.07183
   R17        2.07051   0.00001   0.00000   0.00000  -0.00001   2.07050
   R18        2.07625   0.00000  -0.00002   0.00004   0.00002   2.07627
   R19        2.84373  -0.00005  -0.00010  -0.00003  -0.00013   2.84360
   R20        2.06945   0.00000  -0.00002   0.00003   0.00001   2.06946
   R21        2.07824   0.00002   0.00010  -0.00003   0.00007   2.07831
   R22        2.62163  -0.00002   0.00000   0.00005   0.00005   2.62168
   R23        2.65477  -0.00002  -0.00022   0.00005  -0.00017   2.65459
   R24        2.65839   0.00007   0.00023   0.00001   0.00025   2.65864
   R25        2.04252   0.00000   0.00006   0.00004   0.00010   2.04262
   R26        2.58240  -0.00008  -0.00008  -0.00011  -0.00019   2.58222
   R27        1.91293   0.00001   0.00002   0.00000   0.00002   1.91295
   R28        2.54064   0.00008   0.00018   0.00009   0.00028   2.54092
   R29        2.03396  -0.00001  -0.00008   0.00002  -0.00006   2.03390
   R30        3.81643   0.00004  -0.00073   0.00017  -0.00055   3.81588
   R31        2.93410   0.00002  -0.00003   0.00006   0.00002   2.93412
   R32        2.07406   0.00001   0.00004   0.00000   0.00004   2.07410
   R33        2.07214   0.00000  -0.00004   0.00003  -0.00001   2.07213
   R34        2.07141  -0.00001  -0.00007   0.00003  -0.00004   2.07137
   R35        2.83696  -0.00003   0.00001  -0.00008  -0.00007   2.83688
   R36        2.07051  -0.00002  -0.00005  -0.00005  -0.00010   2.07040
   R37        2.07524   0.00002   0.00011   0.00001   0.00011   2.07536
   R38        2.61686   0.00007   0.00008   0.00010   0.00017   2.61703
   R39        2.65348  -0.00011  -0.00002  -0.00018  -0.00020   2.65327
   R40        2.64559  -0.00005  -0.00020  -0.00008  -0.00028   2.64530
   R41        2.03584  -0.00001  -0.00002  -0.00001  -0.00003   2.03581
   R42        2.58913   0.00007  -0.00004   0.00006   0.00003   2.58915
   R43        1.91454   0.00001   0.00001   0.00002   0.00003   1.91457
   R44        2.53703   0.00003   0.00023  -0.00001   0.00022   2.53725
   R45        2.03758  -0.00001  -0.00002  -0.00002  -0.00004   2.03754
   R46        3.74434  -0.00004  -0.00050  -0.00011  -0.00062   3.74373
   R47        2.85014   0.00003   0.00006  -0.00020  -0.00014   2.85000
   R48        1.85680   0.00007   0.00011  -0.00007   0.00003   1.85683
   R49        3.54371  -0.00001   0.00062  -0.00009   0.00053   3.54424
   R50        3.92841   0.00018   0.00142   0.00075   0.00217   3.93058
   R51        2.07501   0.00000   0.00002  -0.00004  -0.00001   2.07500
   R52        2.07512   0.00001  -0.00002   0.00000  -0.00002   2.07510
   R53        2.07162   0.00000  -0.00001   0.00000  -0.00001   2.07160
   R54        2.91423   0.00001   0.00034  -0.00004   0.00030   2.91453
   R55        2.07522   0.00003   0.00034  -0.00010   0.00025   2.07546
   R56        2.06978  -0.00007  -0.00008   0.00003  -0.00006   2.06972
   R57        2.94582   0.00001   0.00014  -0.00011   0.00003   2.94584
   R58        2.07370  -0.00001  -0.00013   0.00006  -0.00007   2.07363
   R59        2.07016   0.00001  -0.00017   0.00003  -0.00014   2.07002
   R60        2.86922   0.00000   0.00010  -0.00002   0.00008   2.86930
   R61        2.42974  -0.00017   0.00012  -0.00003   0.00008   2.42983
   R62        2.55093   0.00001  -0.00011   0.00000  -0.00012   2.55082
   R63        1.92363  -0.00002  -0.00005   0.00004   0.00000   1.92363
   R64        1.91229  -0.00001   0.00007  -0.00004   0.00003   1.91233
    A1        1.94731   0.00002   0.00018   0.00002   0.00020   1.94751
    A2        1.93013   0.00002  -0.00002   0.00008   0.00006   1.93019
    A3        1.92646  -0.00002  -0.00031   0.00008  -0.00024   1.92622
    A4        1.89267  -0.00002  -0.00015  -0.00014  -0.00029   1.89239
    A5        1.88379   0.00001   0.00031   0.00002   0.00033   1.88412
    A6        1.88150  -0.00002   0.00000  -0.00007  -0.00007   1.88143
    A7        1.96801   0.00007   0.00020   0.00005   0.00025   1.96826
    A8        1.91575  -0.00002  -0.00006  -0.00003  -0.00010   1.91565
    A9        1.92126  -0.00001  -0.00006   0.00010   0.00004   1.92130
   A10        1.88978  -0.00001   0.00004   0.00007   0.00011   1.88989
   A11        1.89695  -0.00004  -0.00017  -0.00018  -0.00035   1.89661
   A12        1.86918   0.00001   0.00005  -0.00001   0.00004   1.86922
   A13        1.91131  -0.00006  -0.00061  -0.00009  -0.00070   1.91060
   A14        1.93260   0.00003  -0.00002   0.00002   0.00001   1.93261
   A15        1.91101  -0.00002   0.00001  -0.00011  -0.00009   1.91092
   A16        1.90914   0.00001   0.00019  -0.00005   0.00014   1.90928
   A17        1.89783   0.00005   0.00029   0.00018   0.00047   1.89830
   A18        1.90157   0.00000   0.00014   0.00006   0.00019   1.90177
   A19        2.15731  -0.00001  -0.00001  -0.00016  -0.00017   2.15714
   A20        2.00052   0.00001   0.00005   0.00009   0.00013   2.00065
   A21        2.12306   0.00000   0.00003   0.00007   0.00010   2.12316
   A22        1.74888  -0.00006  -0.00128  -0.00110  -0.00238   1.74650
   A23        1.93251   0.00008   0.00040   0.00100   0.00141   1.93392
   A24        1.93921   0.00001   0.00014   0.00000   0.00013   1.93935
   A25        1.91909  -0.00003  -0.00022   0.00000  -0.00021   1.91887
   A26        1.95523  -0.00001  -0.00011   0.00009  -0.00002   1.95521
   A27        1.88813   0.00001   0.00003  -0.00002   0.00001   1.88813
   A28        1.88819   0.00000  -0.00002   0.00001  -0.00002   1.88817
   A29        1.87146   0.00002   0.00019  -0.00009   0.00011   1.87157
   A30        1.97865   0.00000   0.00047  -0.00018   0.00031   1.97895
   A31        1.91309   0.00001   0.00027   0.00009   0.00036   1.91344
   A32        1.90799  -0.00001  -0.00026  -0.00001  -0.00028   1.90772
   A33        1.88356   0.00000  -0.00013   0.00008  -0.00005   1.88351
   A34        1.92070  -0.00001  -0.00042   0.00004  -0.00038   1.92032
   A35        1.85572   0.00000   0.00006  -0.00003   0.00004   1.85576
   A36        2.31264  -0.00002  -0.00039   0.00006  -0.00033   2.31230
   A37        2.13575  -0.00002   0.00036  -0.00022   0.00015   2.13590
   A38        1.83436   0.00004   0.00008   0.00014   0.00021   1.83457
   A39        1.90402  -0.00004   0.00000  -0.00017  -0.00016   1.90386
   A40        2.25286  -0.00003  -0.00041   0.00012  -0.00029   2.25257
   A41        2.12601   0.00007   0.00043   0.00004   0.00046   2.12647
   A42        1.90462   0.00002   0.00003  -0.00004  -0.00001   1.90461
   A43        2.18660   0.00001   0.00004   0.00009   0.00013   2.18673
   A44        2.19192  -0.00003  -0.00007  -0.00004  -0.00012   2.19180
   A45        1.91082   0.00000   0.00009  -0.00002   0.00008   1.91090
   A46        2.16993  -0.00002  -0.00035  -0.00001  -0.00036   2.16957
   A47        2.20223   0.00002   0.00027   0.00002   0.00029   2.20252
   A48        1.87082  -0.00001  -0.00019   0.00010  -0.00010   1.87072
   A49        2.20852   0.00003   0.00008   0.00011   0.00017   2.20869
   A50        2.16715  -0.00002  -0.00097  -0.00063  -0.00160   2.16556
   A51        1.94449  -0.00002  -0.00018  -0.00006  -0.00024   1.94425
   A52        1.93208  -0.00002   0.00004   0.00000   0.00004   1.93213
   A53        1.92685   0.00001   0.00022  -0.00011   0.00011   1.92696
   A54        1.89208   0.00002  -0.00006   0.00013   0.00007   1.89215
   A55        1.88161   0.00000   0.00002  -0.00002  -0.00001   1.88161
   A56        1.88483   0.00000  -0.00004   0.00007   0.00003   1.88486
   A57        1.93773  -0.00004  -0.00009  -0.00029  -0.00037   1.93736
   A58        1.91054   0.00001   0.00029  -0.00014   0.00015   1.91069
   A59        1.91894   0.00001  -0.00014   0.00019   0.00006   1.91900
   A60        1.90557  -0.00002  -0.00019  -0.00010  -0.00028   1.90528
   A61        1.92909   0.00005   0.00021   0.00022   0.00043   1.92952
   A62        1.86026   0.00000  -0.00008   0.00012   0.00004   1.86030
   A63        2.28925  -0.00014  -0.00019  -0.00017  -0.00037   2.28888
   A64        2.15359   0.00014   0.00027   0.00009   0.00036   2.15395
   A65        1.83328   0.00001  -0.00001   0.00004   0.00003   1.83332
   A66        1.90647   0.00002  -0.00004   0.00007   0.00003   1.90650
   A67        2.26509  -0.00001   0.00051   0.00003   0.00054   2.26563
   A68        2.11155  -0.00001  -0.00046  -0.00010  -0.00056   2.11099
   A69        1.90376   0.00000   0.00010  -0.00014  -0.00004   1.90372
   A70        2.18852   0.00000  -0.00031   0.00007  -0.00024   2.18828
   A71        2.19058   0.00001   0.00019   0.00009   0.00029   2.19087
   A72        1.90518   0.00000  -0.00018   0.00020   0.00001   1.90519
   A73        2.17356   0.00000   0.00020  -0.00007   0.00012   2.17368
   A74        2.20443  -0.00001  -0.00001  -0.00013  -0.00014   2.20429
   A75        1.87596  -0.00002   0.00012  -0.00018  -0.00006   1.87590
   A76        2.14923   0.00009   0.00082   0.00057   0.00138   2.15061
   A77        2.25108  -0.00007  -0.00115  -0.00057  -0.00170   2.24938
   A78        1.69679  -0.00001  -0.00071   0.00053  -0.00018   1.69661
   A79        2.24090   0.00011   0.00108   0.00077   0.00185   2.24275
   A80        2.01417  -0.00002  -0.00081  -0.00021  -0.00102   2.01315
   A81        1.90595  -0.00002  -0.00098  -0.00197  -0.00296   1.90300
   A82        1.69471   0.00004  -0.00033  -0.00027  -0.00059   1.69413
   A83        1.82915  -0.00003  -0.00059   0.00027  -0.00034   1.82881
   A84        2.06146   0.00003  -0.00011   0.00029   0.00019   2.06165
   A85        2.61101  -0.00003   0.00005  -0.00035  -0.00031   2.61070
   A86        1.60595  -0.00004  -0.00016   0.00030   0.00012   1.60607
   A87        1.67327   0.00005   0.00138  -0.00001   0.00139   1.67466
   A88        1.88105   0.00000   0.00002   0.00003   0.00005   1.88110
   A89        1.88093   0.00002   0.00009   0.00006   0.00015   1.88109
   A90        1.94697  -0.00003   0.00010  -0.00014  -0.00004   1.94693
   A91        1.88173  -0.00001   0.00004   0.00001   0.00005   1.88178
   A92        1.94600   0.00003  -0.00001   0.00006   0.00006   1.94605
   A93        1.92453  -0.00002  -0.00024  -0.00002  -0.00026   1.92427
   A94        1.91116   0.00001  -0.00060   0.00007  -0.00053   1.91063
   A95        1.91329  -0.00002  -0.00018   0.00024   0.00007   1.91336
   A96        1.99548   0.00005   0.00011   0.00000   0.00010   1.99558
   A97        1.86386   0.00003   0.00001   0.00014   0.00015   1.86400
   A98        1.88775  -0.00004  -0.00014  -0.00017  -0.00031   1.88744
   A99        1.88761  -0.00003   0.00082  -0.00029   0.00053   1.88815
   A100       1.92587  -0.00005   0.00014  -0.00037  -0.00023   1.92564
   A101       1.92395   0.00006  -0.00026   0.00006  -0.00020   1.92375
   A102       1.88958  -0.00009  -0.00006  -0.00021  -0.00026   1.88932
   A103       1.89057  -0.00001   0.00029   0.00013   0.00042   1.89100
   A104       1.93614   0.00007   0.00006   0.00020   0.00026   1.93640
   A105       1.89772   0.00002  -0.00019   0.00019   0.00000   1.89772
   A106       2.09303  -0.00006   0.00052  -0.00006   0.00044   2.09348
   A107       2.07768   0.00004  -0.00036   0.00000  -0.00036   2.07732
   A108       2.11045   0.00002  -0.00016   0.00003  -0.00012   2.11033
   A109       2.32694  -0.00019  -0.00131  -0.00129  -0.00258   2.32436
   A110       2.08278  -0.00002   0.00028  -0.00007   0.00022   2.08299
   A111       2.11689   0.00002   0.00040  -0.00014   0.00026   2.11715
   A112       2.06523   0.00000  -0.00062   0.00008  -0.00054   2.06469
   A113       2.97248  -0.00001   0.00283  -0.00027   0.00255   2.97503
   A114       3.13926  -0.00004  -0.00087   0.00114   0.00026   3.13952
    D1        1.07804  -0.00001  -0.00032  -0.00152  -0.00183   1.07620
    D2       -3.09671   0.00000  -0.00017  -0.00142  -0.00159  -3.09831
    D3       -1.04348   0.00000  -0.00019  -0.00139  -0.00158  -1.04506
    D4       -1.03016  -0.00002  -0.00023  -0.00141  -0.00164  -1.03180
    D5        1.07828   0.00000  -0.00009  -0.00132  -0.00141   1.07687
    D6        3.13151   0.00000  -0.00011  -0.00128  -0.00139   3.13011
    D7       -3.11067   0.00000  -0.00002  -0.00142  -0.00144  -3.11211
    D8       -1.00224   0.00002   0.00013  -0.00133  -0.00120  -1.00343
    D9        1.05100   0.00001   0.00011  -0.00129  -0.00119   1.04981
   D10       -1.00758   0.00002   0.00151   0.00056   0.00207  -1.00551
   D11        1.09911   0.00000   0.00134   0.00045   0.00180   1.10091
   D12       -3.08697   0.00000   0.00151   0.00047   0.00198  -3.08499
   D13       -3.13078   0.00001   0.00143   0.00052   0.00196  -3.12882
   D14       -1.02409   0.00000   0.00126   0.00042   0.00168  -1.02241
   D15        1.07302   0.00000   0.00143   0.00043   0.00186   1.07488
   D16        1.12765   0.00002   0.00145   0.00059   0.00204   1.12969
   D17       -3.04884   0.00001   0.00128   0.00048   0.00176  -3.04708
   D18       -0.95174   0.00001   0.00145   0.00050   0.00194  -0.94980
   D19       -1.15861   0.00002  -0.00071   0.00009  -0.00062  -1.15924
   D20        1.91103   0.00004   0.00023   0.00015   0.00037   1.91140
   D21        3.00368   0.00002  -0.00043   0.00015  -0.00028   3.00341
   D22       -0.20986   0.00004   0.00051   0.00021   0.00072  -0.20915
   D23        0.92889  -0.00002  -0.00088   0.00001  -0.00087   0.92802
   D24       -2.28466   0.00001   0.00006   0.00006   0.00012  -2.28453
   D25       -3.06483   0.00000   0.00110   0.00059   0.00169  -3.06314
   D26        0.15361  -0.00002   0.00009   0.00053   0.00063   0.15424
   D27       -3.03429   0.00000  -0.00195   0.00102  -0.00093  -3.03523
   D28        0.03691   0.00002  -0.00103   0.00106   0.00003   0.03694
   D29       -0.63283  -0.00001   0.00054  -0.00291  -0.00238  -0.63520
   D30       -0.51633  -0.00005   0.00006  -0.00327  -0.00323  -0.51955
   D31        1.70682  -0.00002  -0.00031  -0.00249  -0.00279   1.70403
   D32       -1.00925  -0.00001  -0.00109   0.00017  -0.00091  -1.01016
   D33        1.09648   0.00000  -0.00075   0.00023  -0.00051   1.09596
   D34        3.12412   0.00000  -0.00067   0.00025  -0.00042   3.12369
   D35       -3.09904  -0.00001  -0.00107   0.00020  -0.00087  -3.09991
   D36       -0.99331   0.00000  -0.00073   0.00026  -0.00047  -0.99379
   D37        1.03433   0.00001  -0.00065   0.00027  -0.00038   1.03395
   D38        1.10496  -0.00001  -0.00109   0.00025  -0.00085   1.10411
   D39       -3.07251   0.00000  -0.00076   0.00030  -0.00045  -3.07296
   D40       -1.04486   0.00000  -0.00068   0.00032  -0.00036  -1.04523
   D41        2.14862   0.00001   0.00188   0.00155   0.00343   2.15206
   D42       -0.95585   0.00000   0.00012   0.00232   0.00244  -0.95341
   D43        0.02628  -0.00001   0.00133   0.00149   0.00282   0.02910
   D44       -3.07819  -0.00001  -0.00043   0.00226   0.00183  -3.07636
   D45       -1.99175  -0.00001   0.00155   0.00145   0.00300  -1.98874
   D46        1.18696  -0.00001  -0.00021   0.00222   0.00201   1.18898
   D47       -3.09320  -0.00002  -0.00142  -0.00058  -0.00201  -3.09521
   D48        0.07428  -0.00002  -0.00202  -0.00040  -0.00242   0.07185
   D49        0.01592  -0.00002   0.00012  -0.00126  -0.00114   0.01478
   D50       -3.09979  -0.00001  -0.00047  -0.00108  -0.00155  -3.10134
   D51        3.10231   0.00002   0.00074   0.00090   0.00164   3.10395
   D52       -0.02947   0.00000   0.00087   0.00010   0.00098  -0.02849
   D53       -0.01094   0.00002  -0.00059   0.00148   0.00090  -0.01004
   D54        3.14046   0.00000  -0.00046   0.00069   0.00023   3.14069
   D55       -0.01535   0.00001   0.00040   0.00059   0.00099  -0.01436
   D56        2.84584  -0.00002  -0.00386  -0.00107  -0.00493   2.84091
   D57        3.10260   0.00000   0.00092   0.00043   0.00135   3.10396
   D58       -0.31939  -0.00002  -0.00333  -0.00123  -0.00456  -0.32396
   D59       -0.10001   0.00002   0.00912   0.01166   0.02079  -0.07922
   D60        0.00169  -0.00001   0.00087  -0.00118  -0.00031   0.00138
   D61       -3.11951  -0.00002   0.00037  -0.00072  -0.00035  -3.11986
   D62        3.13343   0.00000   0.00073  -0.00038   0.00036   3.13379
   D63        0.01224   0.00000   0.00024   0.00008   0.00032   0.01255
   D64        0.00826   0.00000  -0.00077   0.00037  -0.00041   0.00785
   D65       -2.86125   0.00002   0.00316   0.00183   0.00498  -2.85627
   D66        3.12898   0.00001  -0.00027  -0.00010  -0.00037   3.12861
   D67        0.25947   0.00002   0.00366   0.00136   0.00501   0.26449
   D68       -3.06900  -0.00003   0.00088  -0.00158  -0.00070  -3.06970
   D69        0.44370   0.00000   0.00176  -0.00106   0.00070   0.44440
   D70       -1.39130  -0.00005   0.00049  -0.00133  -0.00085  -1.39215
   D71       -0.25265  -0.00006  -0.00391  -0.00337  -0.00727  -0.25992
   D72       -3.02314  -0.00003  -0.00303  -0.00284  -0.00587  -3.02901
   D73        1.42505  -0.00008  -0.00429  -0.00312  -0.00742   1.41763
   D74       -1.05132  -0.00003  -0.00056  -0.00007  -0.00063  -1.05195
   D75        3.12685   0.00002  -0.00046   0.00032  -0.00014   3.12671
   D76        1.08890   0.00001  -0.00045   0.00015  -0.00030   1.08861
   D77        1.05556  -0.00002  -0.00073   0.00006  -0.00068   1.05489
   D78       -1.04946   0.00002  -0.00063   0.00045  -0.00018  -1.04964
   D79       -3.08740   0.00001  -0.00062   0.00028  -0.00035  -3.08774
   D80       -3.14147  -0.00003  -0.00061   0.00007  -0.00054   3.14117
   D81        1.03669   0.00002  -0.00051   0.00047  -0.00004   1.03665
   D82       -1.00125   0.00001  -0.00050   0.00029  -0.00021  -1.00146
   D83       -1.43475   0.00005   0.00230  -0.00130   0.00100  -1.43375
   D84        1.55941   0.00004   0.00306  -0.00173   0.00133   1.56074
   D85        0.67321   0.00002   0.00248  -0.00172   0.00076   0.67397
   D86       -2.61581   0.00001   0.00324  -0.00215   0.00109  -2.61472
   D87        2.71409   0.00003   0.00239  -0.00150   0.00089   2.71498
   D88       -0.57493   0.00003   0.00315  -0.00194   0.00122  -0.57371
   D89        2.99986   0.00000   0.00074  -0.00132  -0.00058   2.99928
   D90       -0.15553   0.00000   0.00158  -0.00071   0.00087  -0.15465
   D91       -0.01439  -0.00001   0.00006  -0.00096  -0.00089  -0.01528
   D92        3.11341  -0.00001   0.00091  -0.00035   0.00056   3.11397
   D93       -3.01866   0.00002  -0.00099   0.00192   0.00092  -3.01774
   D94        0.14919   0.00001  -0.00070   0.00103   0.00033   0.14953
   D95        0.00817   0.00001  -0.00042   0.00157   0.00114   0.00931
   D96       -3.10716   0.00000  -0.00013   0.00068   0.00055  -3.10661
   D97        0.01562   0.00001   0.00032   0.00000   0.00032   0.01593
   D98       -3.01003   0.00001   0.00200   0.00155   0.00355  -3.00648
   D99       -3.11361   0.00001  -0.00045  -0.00055  -0.00099  -3.11460
   D100       0.14393   0.00001   0.00123   0.00101   0.00224   0.14617
   D101       0.00130   0.00000   0.00064  -0.00163  -0.00099   0.00032
   D102      -3.13535   0.00001   0.00063  -0.00049   0.00015  -3.13521
   D103       3.11660   0.00001   0.00034  -0.00074  -0.00040   3.11619
   D104      -0.02006   0.00001   0.00033   0.00040   0.00073  -0.01933
   D105      -0.01024   0.00000  -0.00059   0.00100   0.00041  -0.00983
   D106       3.00643   0.00001  -0.00223  -0.00057  -0.00278   3.00364
   D107       3.12631  -0.00001  -0.00058  -0.00016  -0.00075   3.12556
   D108      -0.14021   0.00000  -0.00222  -0.00173  -0.00394  -0.14416
   D109       1.53081   0.00009   0.00559   0.00363   0.00923   1.54004
   D110      -2.37622   0.00004   0.00321   0.00298   0.00619  -2.37002
   D111      -0.54010   0.00006   0.00576   0.00332   0.00908  -0.53102
   D112      -1.46836   0.00008   0.00753   0.00548   0.01302  -1.45534
   D113       0.90779   0.00004   0.00515   0.00483   0.00998   0.91777
   D114       2.74391   0.00006   0.00769   0.00517   0.01287   2.75678
   D115       0.49354   0.00004  -0.00101   0.00179   0.00078   0.49432
   D116      -1.93016  -0.00007  -0.00123   0.00047  -0.00077  -1.93093
   D117      -1.39643   0.00001   0.00119   0.00150   0.00268  -1.39374
   D118       2.53628   0.00004   0.00358   0.00229   0.00587   2.54215
   D119       0.71786   0.00005   0.00142   0.00188   0.00331   0.72118
   D120       0.76131   0.00008   0.00016   0.00296   0.00311   0.76442
   D121      -1.58916   0.00011   0.00256   0.00375   0.00630  -1.58287
   D122       2.87561   0.00012   0.00040   0.00334   0.00374   2.87935
   D123       1.93827   0.00006  -0.00037   0.00002  -0.00036   1.93791
   D124      -2.61443   0.00008  -0.00085  -0.00009  -0.00094  -2.61537
   D125       0.01403   0.00005  -0.00049  -0.00037  -0.00087   0.01317
   D126       3.10231   0.00001  -0.00187   0.00041  -0.00147   3.10084
   D127       1.06292  -0.00003  -0.00143   0.00006  -0.00138   1.06154
   D128      -1.05969   0.00000  -0.00244   0.00024  -0.00220  -1.06188
   D129      -1.07680   0.00001  -0.00178   0.00039  -0.00139  -1.07820
   D130      -3.11619  -0.00002  -0.00134   0.00004  -0.00130  -3.11749
   D131       1.04439   0.00000  -0.00235   0.00023  -0.00212   1.04227
   D132       1.01293   0.00001  -0.00190   0.00043  -0.00146   1.01147
   D133      -1.02646  -0.00002  -0.00145   0.00008  -0.00137  -1.02783
   D134       3.13413   0.00000  -0.00246   0.00027  -0.00219   3.13193
   D135       1.00186   0.00000   0.00279   0.00111   0.00390   1.00576
   D136      -1.08562   0.00001   0.00250   0.00115   0.00365  -1.08197
   D137       3.12376   0.00000   0.00291   0.00100   0.00391   3.12767
   D138       3.13587   0.00001   0.00197   0.00108   0.00305   3.13893
   D139       1.04840   0.00002   0.00169   0.00111   0.00280   1.05120
   D140      -1.02541   0.00001   0.00210   0.00097   0.00307  -1.02234
   D141      -1.13479   0.00001   0.00233   0.00101   0.00334  -1.13145
   D142       3.06091   0.00002   0.00204   0.00104   0.00309   3.06400
   D143       0.98711   0.00001   0.00245   0.00090   0.00335   0.99046
   D144       1.33787   0.00003   0.00955   0.00051   0.01006   1.34793
   D145      -1.73610   0.00001   0.00960   0.00107   0.01066  -1.72544
   D146      -2.82975  -0.00004   0.00973   0.00004   0.00977  -2.81998
   D147       0.37946  -0.00007   0.00977   0.00060   0.01037   0.38983
   D148      -0.75248   0.00000   0.01000   0.00044   0.01045  -0.74203
   D149       2.45674  -0.00002   0.01005   0.00100   0.01105   2.46778
   D150      -2.44470  -0.00002   0.00004   0.00038   0.00041  -2.44429
   D151       0.62798   0.00001  -0.00001  -0.00019  -0.00021   0.62777
   D152       2.93614  -0.00001   0.00005  -0.00131  -0.00125   2.93489
   D153       0.00230  -0.00001  -0.00023  -0.00060  -0.00083   0.00146
   D154      -0.13713  -0.00003   0.00007  -0.00074  -0.00067  -0.13780
   D155      -3.07098  -0.00003  -0.00022  -0.00003  -0.00025  -3.07123
         Item               Value     Threshold  Converged?
 Maximum Force            0.000183     0.000450     YES
 RMS     Force            0.000040     0.000300     YES
 Maximum Displacement     0.052833     0.001800     NO 
 RMS     Displacement     0.008486     0.001200     NO 
 Predicted change in Energy=-5.499252D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.235637    0.329343    1.299275
      2          6           0       -5.216341    0.681992    0.159997
      3          6           0       -5.137451   -0.313482   -1.031693
      4          6           0       -3.723993   -0.346099   -1.568518
      5          8           0       -3.171539    0.632801   -2.136488
      6          8           0       -3.047809   -1.499155   -1.315277
      7          6           0       -1.441117    4.661316    1.927336
      8          6           0       -1.473276    4.356945    0.403091
      9          6           0       -0.512519    3.275124   -0.010346
     10          6           0       -0.688566    2.067852   -0.670796
     11          7           0        0.859056    3.333013    0.287573
     12          6           0        1.464699    2.196297   -0.168781
     13          7           0        0.548683    1.402983   -0.751453
     14          6           0        5.928550    0.908305    1.891337
     15          6           0        5.878670   -0.491552    1.221486
     16          6           0        4.787133   -0.557282    0.192958
     17          6           0        3.427080   -0.784753    0.320945
     18          7           0        4.973802   -0.213799   -1.155573
     19          6           0        3.761167   -0.227741   -1.793188
     20          7           0        2.804533   -0.564597   -0.913357
     21          1           0       -3.194296    0.364975    0.960199
     22          1           0       -4.439735   -0.675524    1.686346
     23          1           0       -4.345249    1.038055    2.130921
     24          1           0       -6.245348    0.680556    0.542378
     25          1           0       -5.012149    1.694082   -0.213435
     26          1           0       -5.429442   -1.319473   -0.715929
     27          1           0       -5.810663    0.018564   -1.830834
     28          1           0       -1.664205    3.762623    2.514364
     29          1           0       -2.188873    5.423854    2.172023
     30          1           0       -0.464494    5.047821    2.249811
     31          1           0       -2.480896    4.041957    0.111970
     32          1           0       -1.264227    5.280339   -0.156539
     33          1           0       -1.588619    1.651701   -1.101012
     34          1           0        1.320929    4.093038    0.771070
     35          1           0        2.512179    1.978255   -0.051934
     36          1           0        6.122200    1.698221    1.154325
     37          1           0        4.980846    1.130454    2.396188
     38          1           0        6.728014    0.945339    2.640314
     39          1           0        5.699341   -1.255949    1.985621
     40          1           0        6.851037   -0.724445    0.767197
     41          1           0        2.857317   -1.093119    1.181680
     42          1           0        5.865857   -0.012006   -1.591440
     43          1           0        3.617552   -0.006422   -2.838633
     44          8           0       -0.675686   -1.072404   -2.130294
     45          1           0       -2.051481   -1.419432   -1.619129
     46          1           0       -0.959121   -0.443258   -2.829813
     47         29           0        0.837719   -0.555228   -1.150622
     48          6           0       -2.497974   -2.007563    3.748149
     49          1           0       -3.053355   -2.946013    3.876846
     50          1           0       -1.739095   -1.955741    4.540130
     51          1           0       -3.199845   -1.179527    3.901403
     52          6           0       -1.860072   -1.914353    2.347047
     53          1           0       -1.349919   -0.947575    2.240645
     54          1           0       -2.644280   -1.944239    1.583047
     55          6           0       -0.831689   -3.043013    2.032972
     56          1           0       -1.304833   -4.028156    2.131635
     57          1           0        0.010272   -2.993339    2.731937
     58          6           0       -0.308477   -2.830820    0.623484
     59          8           0        0.570825   -1.920810    0.395420
     60          7           0       -0.837129   -3.553062   -0.386933
     61          1           0       -0.626823   -3.293980   -1.348626
     62          1           0       -1.572525   -4.228349   -0.221886
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1844294      0.1022494      0.0873338
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.7036793833 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20007 LenP2D=   75358.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000978    0.000154    0.000068 Ang=  -0.11 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97485377     A.U. after   16 cycles
            NFock= 16  Conv=0.62D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20007 LenP2D=   75358.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002782    0.000021347    0.000007658
      3        6           0.000014777   -0.000020639    0.000057545
      4        6           0.000060362   -0.000025107   -0.000088784
      5        8          -0.000056053    0.000035764    0.000099023
      6        8           0.000183932   -0.000004042   -0.000104695
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000014414    0.000005539    0.000000802
      9        6          -0.000076254   -0.000058626    0.000046596
     10        6           0.000028918    0.000010328   -0.000059771
     11        7           0.000006724   -0.000003681   -0.000082384
     12        6          -0.000029391    0.000014868    0.000104799
     13        7           0.000018402    0.000065624    0.000087953
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000471   -0.000025023   -0.000016367
     16        6           0.000098853   -0.000126197   -0.000111291
     17        6          -0.000063706    0.000059749    0.000074226
     18        7          -0.000026380    0.000020275    0.000110013
     19        6          -0.000050268   -0.000023588   -0.000069758
     20        7           0.000073921    0.000052380   -0.000090008
     21        1           0.000038885    0.000007799   -0.000000493
     22        1          -0.000002607   -0.000008897    0.000014798
     23        1           0.000000514   -0.000006931    0.000015987
     24        1           0.000002055   -0.000002908    0.000007010
     25        1           0.000005373   -0.000008164   -0.000002874
     26        1           0.000004763   -0.000002169   -0.000000215
     27        1           0.000006711    0.000001414    0.000002752
     28        1           0.000001498    0.000002776    0.000000014
     29        1          -0.000001235    0.000006418    0.000005048
     30        1          -0.000000310   -0.000000139   -0.000000428
     31        1           0.000003215    0.000013657    0.000006848
     32        1          -0.000005963    0.000006138   -0.000003331
     33        1           0.000005745    0.000074460   -0.000065969
     34        1           0.000000150   -0.000002210   -0.000005210
     35        1           0.000002932   -0.000007124   -0.000013876
     36        1           0.000009202   -0.000003837    0.000002842
     37        1           0.000002666   -0.000024529    0.000003698
     38        1           0.000005036    0.000001158    0.000000737
     39        1          -0.000011401   -0.000013665    0.000010202
     40        1          -0.000010285    0.000035633    0.000012518
     41        1           0.000028366   -0.000018067    0.000021644
     42        1          -0.000014466    0.000012359   -0.000020609
     43        1           0.000006415    0.000005489   -0.000004617
     44        8          -0.000124389    0.000120728    0.000336882
     45        1          -0.000285916   -0.000025840    0.000057999
     46        1           0.000256745   -0.000141710   -0.000227631
     47       29          -0.000045591   -0.000056492   -0.000171133
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000696   -0.000002830   -0.000010517
     50        1           0.000000021   -0.000003436    0.000007118
     51        1           0.000005707   -0.000001677    0.000009059
     52        6          -0.000068124    0.000187305    0.000073095
     53        1          -0.000018777   -0.000057752   -0.000025393
     54        1          -0.000002790   -0.000040874    0.000000902
     55        6           0.000167397    0.000011476   -0.000028466
     56        1          -0.000052895    0.000007981    0.000011806
     57        1           0.000008210   -0.000064280    0.000010540
     58        6          -0.000009049    0.000124229   -0.000159074
     59        8          -0.000055435   -0.000063438    0.000259176
     60        7          -0.000035647   -0.000117219   -0.000073747
     61        1           0.000003513    0.000055336    0.000003444
     62        1           0.000030054   -0.000011617    0.000031804
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000336882 RMS     0.000068036

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000256527 RMS     0.000034603
 Search for a local minimum.
 Step number  12 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8    9
                                                     10   11   12
 DE= -9.89D-06 DEPred=-5.50D-06 R= 1.80D+00
 TightC=F SS=  1.41D+00  RLast= 5.22D-02 DXNew= 9.4962D-01 1.5662D-01
 Trust test= 1.80D+00 RLast= 5.22D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00076   0.00142   0.00230   0.00231   0.00233
     Eigenvalues ---    0.00244   0.00300   0.00397   0.00464   0.00732
     Eigenvalues ---    0.00818   0.01002   0.01405   0.01449   0.01586
     Eigenvalues ---    0.01716   0.01840   0.01862   0.01893   0.01980
     Eigenvalues ---    0.01993   0.02098   0.02154   0.02254   0.02269
     Eigenvalues ---    0.02287   0.02341   0.02372   0.02491   0.02600
     Eigenvalues ---    0.02646   0.03249   0.03445   0.03515   0.03747
     Eigenvalues ---    0.04089   0.04248   0.04288   0.04523   0.04622
     Eigenvalues ---    0.04707   0.04765   0.04965   0.05171   0.05302
     Eigenvalues ---    0.05317   0.05340   0.05386   0.05403   0.05412
     Eigenvalues ---    0.05487   0.05520   0.05532   0.05535   0.05644
     Eigenvalues ---    0.05896   0.06441   0.07151   0.08291   0.08557
     Eigenvalues ---    0.08651   0.08904   0.09144   0.09205   0.09536
     Eigenvalues ---    0.11053   0.11284   0.11682   0.12161   0.12339
     Eigenvalues ---    0.12396   0.12530   0.12771   0.12913   0.13043
     Eigenvalues ---    0.13963   0.14674   0.15150   0.15775   0.15952
     Eigenvalues ---    0.15993   0.15995   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16004   0.16008   0.16015   0.16035
     Eigenvalues ---    0.16094   0.16153   0.16233   0.17599   0.19273
     Eigenvalues ---    0.19851   0.20945   0.21660   0.21964   0.22335
     Eigenvalues ---    0.22413   0.22529   0.22840   0.22968   0.23235
     Eigenvalues ---    0.23755   0.24027   0.24725   0.25030   0.25730
     Eigenvalues ---    0.26669   0.27224   0.27298   0.27566   0.28017
     Eigenvalues ---    0.28335   0.30215   0.30605   0.30895   0.31645
     Eigenvalues ---    0.32027   0.33724   0.33840   0.33881   0.33888
     Eigenvalues ---    0.33891   0.33907   0.33933   0.33934   0.33961
     Eigenvalues ---    0.33994   0.34036   0.34060   0.34081   0.34095
     Eigenvalues ---    0.34108   0.34120   0.34127   0.34148   0.34167
     Eigenvalues ---    0.34232   0.34293   0.34349   0.34419   0.35734
     Eigenvalues ---    0.35964   0.36212   0.36360   0.36504   0.39250
     Eigenvalues ---    0.40220   0.41895   0.42703   0.42814   0.44815
     Eigenvalues ---    0.45052   0.45450   0.45582   0.45657   0.45967
     Eigenvalues ---    0.48792   0.49675   0.49944   0.50749   0.54282
     Eigenvalues ---    0.54493   0.55997   0.71266   0.760351000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-1.22711231D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.17039    0.26986   -0.39521   -0.25729    0.21225
 Iteration  1 RMS(Cart)=  0.00684379 RMS(Int)=  0.00002928
 Iteration  2 RMS(Cart)=  0.00006001 RMS(Int)=  0.00000369
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000369
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00005   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00002   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00003   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129  -0.00002   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00003   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00001   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00003   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00005   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089  -0.00002   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00002   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00002   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00003   0.00000   0.00000   0.00000   6.94882
    R1        2.91784  -0.00001   0.00000   0.00001   0.00001   2.91785
    R2        2.07064   0.00004  -0.00009  -0.00002  -0.00011   2.07053
    R3        2.07116   0.00001   0.00016   0.00003   0.00019   2.07135
    R4        2.07519   0.00001  -0.00001   0.00002   0.00001   2.07520
    R5        2.93809   0.00002   0.00017   0.00009   0.00026   2.93836
    R6        2.07446   0.00000   0.00000  -0.00001  -0.00001   2.07446
    R7        2.07481  -0.00001   0.00001   0.00000   0.00000   2.07481
    R8        2.85787   0.00001  -0.00012   0.00010  -0.00002   2.85785
    R9        2.06749   0.00000  -0.00001   0.00000  -0.00001   2.06748
   R10        2.07190  -0.00001  -0.00006   0.00000  -0.00006   2.07184
   R11        2.37988   0.00000   0.00005  -0.00001   0.00005   2.37994
   R12        2.57092  -0.00002  -0.00010  -0.00011  -0.00020   2.57073
   R13        4.83023   0.00005   0.00667   0.00733   0.01400   4.84424
   R14        1.97416  -0.00026  -0.00014  -0.00015  -0.00030   1.97386
   R15        2.93790  -0.00001  -0.00008  -0.00005  -0.00013   2.93777
   R16        2.07183   0.00000  -0.00001   0.00001   0.00001   2.07184
   R17        2.07050   0.00001   0.00000   0.00000   0.00000   2.07050
   R18        2.07627   0.00000  -0.00001   0.00003   0.00001   2.07628
   R19        2.84360  -0.00002  -0.00010  -0.00004  -0.00013   2.84346
   R20        2.06946  -0.00001  -0.00002   0.00001  -0.00001   2.06945
   R21        2.07831   0.00001   0.00008  -0.00003   0.00005   2.07836
   R22        2.62168  -0.00003   0.00001   0.00000   0.00001   2.62169
   R23        2.65459   0.00000  -0.00016   0.00004  -0.00012   2.65447
   R24        2.65864   0.00001   0.00021  -0.00003   0.00018   2.65882
   R25        2.04262   0.00000   0.00004   0.00004   0.00008   2.04270
   R26        2.58222  -0.00004  -0.00010  -0.00007  -0.00017   2.58204
   R27        1.91295   0.00000   0.00002  -0.00001   0.00001   1.91296
   R28        2.54092  -0.00001   0.00016   0.00001   0.00018   2.54110
   R29        2.03390   0.00000  -0.00005   0.00001  -0.00004   2.03386
   R30        3.81588   0.00008  -0.00041   0.00005  -0.00037   3.81551
   R31        2.93412   0.00003  -0.00002   0.00016   0.00014   2.93426
   R32        2.07410   0.00000   0.00002   0.00000   0.00003   2.07413
   R33        2.07213  -0.00001  -0.00003   0.00001  -0.00002   2.07211
   R34        2.07137   0.00000  -0.00005   0.00003  -0.00002   2.07135
   R35        2.83688   0.00000   0.00000  -0.00003  -0.00003   2.83686
   R36        2.07040   0.00002  -0.00003  -0.00003  -0.00006   2.07035
   R37        2.07536  -0.00002   0.00008  -0.00003   0.00005   2.07541
   R38        2.61703   0.00001   0.00013   0.00001   0.00014   2.61717
   R39        2.65327  -0.00003  -0.00014  -0.00004  -0.00018   2.65310
   R40        2.64530   0.00005  -0.00018   0.00005  -0.00014   2.64516
   R41        2.03581   0.00001  -0.00001   0.00001   0.00000   2.03581
   R42        2.58915   0.00003   0.00001   0.00001   0.00002   2.58918
   R43        1.91457   0.00000   0.00002   0.00000   0.00001   1.91458
   R44        2.53725  -0.00002   0.00017  -0.00003   0.00015   2.53740
   R45        2.03754   0.00001  -0.00002   0.00001  -0.00001   2.03753
   R46        3.74373   0.00001  -0.00040  -0.00006  -0.00047   3.74326
   R47        2.85000   0.00004   0.00057  -0.00039   0.00017   2.85017
   R48        1.85683   0.00000   0.00008  -0.00011  -0.00003   1.85680
   R49        3.54424  -0.00010   0.00028  -0.00009   0.00019   3.54443
   R50        3.93058   0.00006   0.00152   0.00035   0.00187   3.93245
   R51        2.07500   0.00000   0.00001  -0.00001   0.00000   2.07500
   R52        2.07510   0.00001  -0.00001   0.00000  -0.00001   2.07509
   R53        2.07160   0.00000  -0.00001  -0.00001  -0.00001   2.07159
   R54        2.91453  -0.00003   0.00027  -0.00013   0.00014   2.91467
   R55        2.07546  -0.00006   0.00022  -0.00009   0.00013   2.07559
   R56        2.06972   0.00000  -0.00010   0.00006  -0.00003   2.06969
   R57        2.94584   0.00009   0.00010   0.00016   0.00026   2.94611
   R58        2.07363   0.00002  -0.00007   0.00004  -0.00003   2.07360
   R59        2.07002   0.00001  -0.00011   0.00002  -0.00008   2.06994
   R60        2.86930  -0.00001   0.00008  -0.00003   0.00005   2.86934
   R61        2.42983  -0.00011   0.00000   0.00004   0.00004   2.42986
   R62        2.55082   0.00007  -0.00003   0.00000  -0.00003   2.55079
   R63        1.92363   0.00001  -0.00004   0.00007   0.00003   1.92366
   R64        1.91233  -0.00001   0.00004  -0.00002   0.00002   1.91234
    A1        1.94751   0.00001   0.00023  -0.00006   0.00017   1.94767
    A2        1.93019   0.00001  -0.00004   0.00013   0.00009   1.93027
    A3        1.92622   0.00001  -0.00024   0.00009  -0.00015   1.92608
    A4        1.89239   0.00000  -0.00011  -0.00008  -0.00019   1.89220
    A5        1.88412  -0.00001   0.00025  -0.00006   0.00018   1.88431
    A6        1.88143  -0.00001  -0.00008  -0.00003  -0.00011   1.88132
    A7        1.96826   0.00003   0.00017   0.00011   0.00028   1.96854
    A8        1.91565  -0.00001  -0.00011  -0.00007  -0.00019   1.91546
    A9        1.92130   0.00000   0.00000   0.00005   0.00005   1.92135
   A10        1.88989  -0.00001   0.00006  -0.00006   0.00000   1.88989
   A11        1.89661  -0.00001  -0.00017  -0.00002  -0.00019   1.89642
   A12        1.86922   0.00001   0.00005  -0.00002   0.00003   1.86925
   A13        1.91060   0.00005  -0.00047   0.00018  -0.00030   1.91031
   A14        1.93261   0.00000   0.00003   0.00000   0.00003   1.93264
   A15        1.91092  -0.00002  -0.00006  -0.00005  -0.00011   1.91081
   A16        1.90928  -0.00002   0.00015  -0.00005   0.00010   1.90938
   A17        1.89830  -0.00002   0.00022  -0.00006   0.00016   1.89846
   A18        1.90177   0.00001   0.00014  -0.00001   0.00013   1.90189
   A19        2.15714   0.00001  -0.00009   0.00001  -0.00008   2.15706
   A20        2.00065  -0.00006   0.00003  -0.00013  -0.00011   2.00054
   A21        2.12316   0.00005   0.00007   0.00009   0.00016   2.12332
   A22        1.74650  -0.00005  -0.00104  -0.00115  -0.00220   1.74430
   A23        1.93392  -0.00002   0.00065   0.00020   0.00085   1.93477
   A24        1.93935   0.00000   0.00008   0.00001   0.00009   1.93944
   A25        1.91887   0.00001  -0.00015   0.00004  -0.00012   1.91876
   A26        1.95521   0.00000  -0.00009   0.00007  -0.00002   1.95519
   A27        1.88813   0.00000   0.00003  -0.00002   0.00001   1.88814
   A28        1.88817   0.00000  -0.00005   0.00004  -0.00001   1.88816
   A29        1.87157   0.00000   0.00019  -0.00015   0.00004   1.87162
   A30        1.97895  -0.00007   0.00029  -0.00027   0.00002   1.97897
   A31        1.91344   0.00001   0.00024   0.00002   0.00027   1.91371
   A32        1.90772   0.00002  -0.00022   0.00008  -0.00015   1.90757
   A33        1.88351   0.00003  -0.00004   0.00011   0.00006   1.88357
   A34        1.92032   0.00002  -0.00032   0.00008  -0.00023   1.92008
   A35        1.85576  -0.00001   0.00004   0.00000   0.00004   1.85580
   A36        2.31230   0.00007  -0.00025   0.00022  -0.00003   2.31227
   A37        2.13590  -0.00006   0.00019  -0.00023  -0.00005   2.13585
   A38        1.83457  -0.00001   0.00009   0.00002   0.00011   1.83468
   A39        1.90386   0.00000  -0.00004  -0.00009  -0.00013   1.90373
   A40        2.25257   0.00000  -0.00035   0.00020  -0.00014   2.25243
   A41        2.12647   0.00001   0.00039  -0.00008   0.00031   2.12678
   A42        1.90461   0.00003   0.00001   0.00003   0.00004   1.90465
   A43        2.18673  -0.00001   0.00007  -0.00002   0.00006   2.18679
   A44        2.19180  -0.00001  -0.00008  -0.00002  -0.00010   2.19170
   A45        1.91090  -0.00002   0.00009  -0.00008   0.00001   1.91091
   A46        2.16957   0.00002  -0.00026   0.00009  -0.00017   2.16940
   A47        2.20252   0.00000   0.00018  -0.00001   0.00017   2.20270
   A48        1.87072   0.00001  -0.00015   0.00011  -0.00004   1.87067
   A49        2.20869  -0.00003  -0.00001   0.00013   0.00010   2.20878
   A50        2.16556   0.00002  -0.00072  -0.00049  -0.00122   2.16434
   A51        1.94425   0.00001  -0.00019   0.00002  -0.00016   1.94409
   A52        1.93213  -0.00003   0.00002  -0.00010  -0.00008   1.93205
   A53        1.92696   0.00000   0.00014  -0.00005   0.00008   1.92704
   A54        1.89215   0.00002   0.00002   0.00012   0.00014   1.89228
   A55        1.88161   0.00000   0.00003  -0.00003   0.00000   1.88160
   A56        1.88486   0.00001  -0.00002   0.00005   0.00003   1.88489
   A57        1.93736  -0.00002  -0.00015  -0.00023  -0.00039   1.93698
   A58        1.91069  -0.00001   0.00017  -0.00007   0.00011   1.91080
   A59        1.91900   0.00000  -0.00010   0.00006  -0.00004   1.91896
   A60        1.90528   0.00000  -0.00010  -0.00002  -0.00012   1.90516
   A61        1.92952   0.00002   0.00019   0.00017   0.00037   1.92989
   A62        1.86030   0.00001  -0.00001   0.00010   0.00009   1.86038
   A63        2.28888  -0.00008  -0.00033  -0.00017  -0.00051   2.28838
   A64        2.15395   0.00007   0.00036  -0.00005   0.00031   2.15426
   A65        1.83332   0.00000   0.00001   0.00000   0.00000   1.83332
   A66        1.90650  -0.00003  -0.00001  -0.00003  -0.00004   1.90646
   A67        2.26563  -0.00002   0.00032  -0.00004   0.00029   2.26591
   A68        2.11099   0.00005  -0.00031   0.00006  -0.00024   2.11075
   A69        1.90372   0.00003   0.00005   0.00005   0.00010   1.90383
   A70        2.18828   0.00001  -0.00021   0.00004  -0.00016   2.18812
   A71        2.19087  -0.00004   0.00015  -0.00011   0.00004   2.19091
   A72        1.90519  -0.00003  -0.00009  -0.00004  -0.00013   1.90506
   A73        2.17368   0.00001   0.00012   0.00001   0.00013   2.17381
   A74        2.20429   0.00002  -0.00003   0.00004   0.00001   2.20430
   A75        1.87590   0.00002   0.00004   0.00003   0.00008   1.87598
   A76        2.15061   0.00001   0.00080   0.00035   0.00114   2.15175
   A77        2.24938  -0.00004  -0.00096  -0.00055  -0.00149   2.24789
   A78        1.69661   0.00007  -0.00076   0.00056  -0.00019   1.69642
   A79        2.24275   0.00005   0.00169   0.00056   0.00226   2.24500
   A80        2.01315  -0.00007  -0.00055  -0.00016  -0.00071   2.01243
   A81        1.90300  -0.00011  -0.00060  -0.00279  -0.00339   1.89961
   A82        1.69413   0.00003  -0.00013  -0.00030  -0.00043   1.69370
   A83        1.82881   0.00001  -0.00035   0.00036   0.00001   1.82882
   A84        2.06165   0.00001  -0.00022   0.00035   0.00014   2.06179
   A85        2.61070  -0.00006  -0.00031  -0.00023  -0.00053   2.61017
   A86        1.60607   0.00004   0.00016   0.00036   0.00051   1.60658
   A87        1.67466  -0.00003   0.00098  -0.00035   0.00064   1.67530
   A88        1.88110   0.00000   0.00002   0.00001   0.00003   1.88113
   A89        1.88109   0.00000   0.00009   0.00001   0.00010   1.88119
   A90        1.94693  -0.00002   0.00000  -0.00006  -0.00006   1.94687
   A91        1.88178  -0.00001   0.00002   0.00001   0.00002   1.88180
   A92        1.94605   0.00001   0.00005  -0.00002   0.00003   1.94609
   A93        1.92427   0.00001  -0.00018   0.00005  -0.00013   1.92415
   A94        1.91063   0.00004  -0.00028   0.00014  -0.00014   1.91049
   A95        1.91336   0.00002  -0.00015   0.00004  -0.00012   1.91324
   A96        1.99558  -0.00007   0.00014  -0.00022  -0.00009   1.99550
   A97        1.86400   0.00000   0.00013   0.00005   0.00018   1.86419
   A98        1.88744   0.00001  -0.00015   0.00004  -0.00010   1.88734
   A99        1.88815   0.00000   0.00031  -0.00003   0.00028   1.88843
   A100       1.92564  -0.00005  -0.00016  -0.00025  -0.00041   1.92523
   A101       1.92375   0.00002  -0.00004   0.00011   0.00007   1.92382
   A102       1.88932   0.00005  -0.00014   0.00002  -0.00011   1.88921
   A103       1.89100   0.00000   0.00023  -0.00005   0.00018   1.89118
   A104       1.93640   0.00001   0.00009   0.00004   0.00013   1.93652
   A105       1.89772  -0.00002   0.00002   0.00014   0.00016   1.89788
   A106       2.09348  -0.00010   0.00031  -0.00007   0.00024   2.09372
   A107       2.07732   0.00005  -0.00028   0.00005  -0.00023   2.07710
   A108       2.11033   0.00005  -0.00006   0.00008   0.00002   2.11035
   A109       2.32436  -0.00018  -0.00129  -0.00136  -0.00264   2.32172
   A110       2.08299  -0.00004   0.00017  -0.00012   0.00005   2.08304
   A111       2.11715  -0.00001   0.00027  -0.00017   0.00010   2.11724
   A112       2.06469   0.00005  -0.00044   0.00024  -0.00020   2.06450
   A113       2.97503   0.00002   0.00132   0.00101   0.00231   2.97734
   A114       3.13952  -0.00002  -0.00119   0.00152   0.00032   3.13984
    D1        1.07620   0.00001  -0.00091   0.00066  -0.00024   1.07596
    D2       -3.09831   0.00000  -0.00080   0.00061  -0.00019  -3.09850
    D3       -1.04506   0.00000  -0.00080   0.00057  -0.00023  -1.04529
    D4       -1.03180   0.00000  -0.00089   0.00071  -0.00017  -1.03197
    D5        1.07687   0.00000  -0.00078   0.00066  -0.00012   1.07675
    D6        3.13011   0.00000  -0.00078   0.00062  -0.00016   3.12996
    D7       -3.11211   0.00001  -0.00061   0.00061   0.00000  -3.11211
    D8       -1.00343   0.00001  -0.00050   0.00055   0.00006  -1.00338
    D9        1.04981   0.00000  -0.00050   0.00052   0.00001   1.04982
   D10       -1.00551  -0.00001   0.00027  -0.00005   0.00022  -1.00529
   D11        1.10091   0.00000   0.00017   0.00000   0.00016   1.10107
   D12       -3.08499  -0.00001   0.00032  -0.00005   0.00027  -3.08472
   D13       -3.12882   0.00000   0.00026   0.00001   0.00027  -3.12855
   D14       -1.02241   0.00000   0.00016   0.00006   0.00022  -1.02218
   D15        1.07488   0.00000   0.00031   0.00001   0.00032   1.07521
   D16        1.12969  -0.00001   0.00026   0.00008   0.00033   1.13002
   D17       -3.04708   0.00000   0.00016   0.00012   0.00028  -3.04680
   D18       -0.94980   0.00000   0.00031   0.00008   0.00039  -0.94941
   D19       -1.15924   0.00003   0.00012   0.00024   0.00036  -1.15888
   D20        1.91140   0.00000   0.00027  -0.00039  -0.00013   1.91127
   D21        3.00341   0.00001   0.00029   0.00016   0.00045   3.00385
   D22       -0.20915  -0.00001   0.00043  -0.00047  -0.00004  -0.20919
   D23        0.92802   0.00002  -0.00010   0.00024   0.00014   0.92816
   D24       -2.28453  -0.00001   0.00005  -0.00039  -0.00035  -2.28488
   D25       -3.06314  -0.00003   0.00026   0.00027   0.00053  -3.06260
   D26        0.15424   0.00001   0.00011   0.00096   0.00107   0.15531
   D27       -3.03523   0.00003  -0.00106   0.00167   0.00062  -3.03461
   D28        0.03694   0.00000  -0.00092   0.00105   0.00013   0.03706
   D29       -0.63520  -0.00003  -0.00035  -0.00366  -0.00400  -0.63921
   D30       -0.51955  -0.00008  -0.00058  -0.00394  -0.00454  -0.52409
   D31        1.70403  -0.00006  -0.00067  -0.00273  -0.00340   1.70063
   D32       -1.01016   0.00000  -0.00108   0.00045  -0.00063  -1.01079
   D33        1.09596   0.00000  -0.00077   0.00042  -0.00034   1.09562
   D34        3.12369   0.00000  -0.00071   0.00048  -0.00023   3.12347
   D35       -3.09991   0.00000  -0.00107   0.00044  -0.00062  -3.10053
   D36       -0.99379   0.00000  -0.00076   0.00042  -0.00034  -0.99412
   D37        1.03395   0.00000  -0.00069   0.00047  -0.00022   1.03373
   D38        1.10411   0.00000  -0.00114   0.00056  -0.00059   1.10352
   D39       -3.07296   0.00000  -0.00083   0.00053  -0.00030  -3.07326
   D40       -1.04523   0.00000  -0.00077   0.00059  -0.00019  -1.04541
   D41        2.15206   0.00000   0.00040   0.00258   0.00299   2.15504
   D42       -0.95341  -0.00001  -0.00075   0.00237   0.00163  -0.95178
   D43        0.02910   0.00001  -0.00006   0.00265   0.00259   0.03170
   D44       -3.07636   0.00000  -0.00121   0.00244   0.00123  -3.07513
   D45       -1.98874   0.00000   0.00008   0.00255   0.00263  -1.98611
   D46        1.18898  -0.00001  -0.00107   0.00234   0.00128   1.19025
   D47       -3.09521   0.00003  -0.00105   0.00090  -0.00016  -3.09537
   D48        0.07185   0.00000  -0.00146  -0.00065  -0.00212   0.06973
   D49        0.01478   0.00004  -0.00004   0.00108   0.00103   0.01581
   D50       -3.10134   0.00001  -0.00045  -0.00047  -0.00094  -3.10228
   D51        3.10395  -0.00003   0.00051  -0.00085  -0.00035   3.10361
   D52       -0.02849   0.00000   0.00052  -0.00002   0.00049  -0.02800
   D53       -0.01004  -0.00004  -0.00037  -0.00102  -0.00138  -0.01143
   D54        3.14069  -0.00001  -0.00036  -0.00019  -0.00054   3.14015
   D55       -0.01436  -0.00002   0.00044  -0.00076  -0.00031  -0.01467
   D56        2.84091  -0.00001  -0.00298  -0.00175  -0.00473   2.83618
   D57        3.10396   0.00000   0.00081   0.00066   0.00148   3.10544
   D58       -0.32396   0.00001  -0.00262  -0.00032  -0.00294  -0.32690
   D59       -0.07922   0.00002   0.00671   0.01505   0.02176  -0.05746
   D60        0.00138   0.00002   0.00066   0.00058   0.00124   0.00262
   D61       -3.11986   0.00001   0.00012   0.00053   0.00064  -3.11922
   D62        3.13379   0.00000   0.00065  -0.00026   0.00040   3.13419
   D63        0.01255  -0.00001   0.00011  -0.00031  -0.00020   0.01235
   D64        0.00785   0.00000  -0.00067   0.00011  -0.00057   0.00728
   D65       -2.85627   0.00000   0.00251   0.00094   0.00344  -2.85282
   D66        3.12861   0.00001  -0.00012   0.00016   0.00004   3.12865
   D67        0.26449   0.00001   0.00306   0.00099   0.00405   0.26854
   D68       -3.06970  -0.00007   0.00035  -0.00214  -0.00177  -3.07147
   D69        0.44440  -0.00003   0.00130  -0.00187  -0.00056   0.44383
   D70       -1.39215  -0.00001   0.00042  -0.00183  -0.00140  -1.39355
   D71       -0.25992  -0.00006  -0.00351  -0.00317  -0.00666  -0.26658
   D72       -3.02901  -0.00003  -0.00256  -0.00290  -0.00545  -3.03446
   D73        1.41763   0.00000  -0.00344  -0.00286  -0.00629   1.41134
   D74       -1.05195  -0.00001  -0.00029   0.00024  -0.00005  -1.05200
   D75        3.12671   0.00000  -0.00018   0.00045   0.00028   3.12699
   D76        1.08861   0.00000  -0.00021   0.00034   0.00013   1.08874
   D77        1.05489   0.00000  -0.00037   0.00034  -0.00003   1.05485
   D78       -1.04964   0.00001  -0.00026   0.00055   0.00029  -1.04935
   D79       -3.08774   0.00001  -0.00030   0.00044   0.00014  -3.08760
   D80        3.14117  -0.00001  -0.00030   0.00030   0.00001   3.14118
   D81        1.03665   0.00000  -0.00019   0.00052   0.00033   1.03698
   D82       -1.00146   0.00000  -0.00022   0.00040   0.00018  -1.00127
   D83       -1.43375   0.00004   0.00495  -0.00244   0.00252  -1.43123
   D84        1.56074   0.00001   0.00533  -0.00475   0.00058   1.56132
   D85        0.67397   0.00003   0.00500  -0.00267   0.00233   0.67630
   D86       -2.61472  -0.00001   0.00538  -0.00499   0.00039  -2.61433
   D87        2.71498   0.00005   0.00504  -0.00247   0.00257   2.71756
   D88       -0.57371   0.00001   0.00542  -0.00479   0.00064  -0.57307
   D89        2.99928   0.00000   0.00049  -0.00108  -0.00059   2.99869
   D90       -0.15465  -0.00002   0.00093  -0.00129  -0.00035  -0.15501
   D91       -0.01528   0.00002   0.00013   0.00092   0.00105  -0.01423
   D92        3.11397   0.00001   0.00057   0.00071   0.00129   3.11526
   D93       -3.01774   0.00000  -0.00058   0.00063   0.00005  -3.01769
   D94        0.14953   0.00002  -0.00057   0.00151   0.00094   0.15047
   D95        0.00931  -0.00003  -0.00032  -0.00119  -0.00151   0.00780
   D96       -3.10661  -0.00002  -0.00031  -0.00030  -0.00062  -3.10723
   D97        0.01593   0.00000   0.00010  -0.00032  -0.00022   0.01571
   D98       -3.00648  -0.00001   0.00105   0.00107   0.00213  -3.00435
   D99       -3.11460   0.00001  -0.00030  -0.00014  -0.00044  -3.11504
   D100       0.14617   0.00001   0.00065   0.00125   0.00191   0.14808
   D101       0.00032   0.00003   0.00039   0.00103   0.00143   0.00175
   D102      -3.13521   0.00001   0.00047   0.00064   0.00111  -3.13410
   D103       3.11619   0.00002   0.00038   0.00015   0.00053   3.11672
   D104      -0.01933   0.00000   0.00046  -0.00025   0.00021  -0.01912
   D105      -0.00983  -0.00002  -0.00030  -0.00044  -0.00074  -0.01057
   D106       3.00364  -0.00001  -0.00117  -0.00185  -0.00301   3.00063
   D107       3.12556   0.00000  -0.00038  -0.00003  -0.00041   3.12515
   D108      -0.14416   0.00001  -0.00125  -0.00144  -0.00269  -0.14684
   D109       1.54004   0.00003   0.00386   0.00357   0.00743   1.54747
   D110      -2.37002   0.00004   0.00195   0.00337   0.00532  -2.36471
   D111      -0.53102   0.00001   0.00407   0.00318   0.00725  -0.52376
   D112      -1.45534   0.00002   0.00492   0.00521   0.01013  -1.44521
   D113       0.91777   0.00003   0.00301   0.00501   0.00802   0.92579
   D114       2.75678   0.00000   0.00513   0.00483   0.00996   2.76674
   D115       0.49432   0.00005   0.00018   0.00188   0.00205   0.49637
   D116      -1.93093  -0.00003  -0.00100   0.00076  -0.00026  -1.93119
   D117      -1.39374   0.00001   0.00039   0.00220   0.00260  -1.39114
   D118       2.54215   0.00000   0.00233   0.00255   0.00488   2.54703
   D119       0.72118   0.00001   0.00042   0.00256   0.00299   0.72417
   D120       0.76442   0.00011   0.00029   0.00356   0.00385   0.76827
   D121      -1.58287   0.00010   0.00223   0.00391   0.00613  -1.57674
   D122       2.87935   0.00011   0.00032   0.00392   0.00424   2.88358
   D123       1.93791  -0.00002   0.00113  -0.00047   0.00066   1.93857
   D124      -2.61537   0.00004   0.00104  -0.00057   0.00047  -2.61490
   D125       0.01317  -0.00002   0.00101  -0.00079   0.00022   0.01338
   D126       3.10084   0.00001  -0.00170   0.00042  -0.00129   3.09955
   D127       1.06154  -0.00002  -0.00162   0.00025  -0.00137   1.06017
   D128      -1.06188   0.00001  -0.00200   0.00042  -0.00158  -1.06347
   D129      -1.07820   0.00001  -0.00164   0.00038  -0.00126  -1.07946
   D130      -3.11749  -0.00002  -0.00155   0.00021  -0.00134  -3.11884
   D131       1.04227   0.00000  -0.00194   0.00038  -0.00156   1.04071
   D132       1.01147   0.00001  -0.00170   0.00041  -0.00130   1.01018
   D133      -1.02783  -0.00002  -0.00162   0.00024  -0.00137  -1.02920
   D134       3.13193   0.00001  -0.00200   0.00041  -0.00159   3.13034
   D135       1.00576  -0.00002   0.00198   0.00000   0.00198   1.00774
   D136      -1.08197   0.00001   0.00182   0.00015   0.00198  -1.08000
   D137       3.12767  -0.00001   0.00190  -0.00009   0.00181   3.12948
   D138       3.13893   0.00000   0.00161   0.00006   0.00167   3.14060
   D139       1.05120   0.00002   0.00145   0.00021   0.00167   1.05286
   D140      -1.02234   0.00001   0.00153  -0.00003   0.00150  -1.02084
   D141      -1.13145   0.00000   0.00185   0.00013   0.00198  -1.12948
   D142       3.06400   0.00003   0.00170   0.00028   0.00198   3.06598
   D143       0.99046   0.00001   0.00177   0.00003   0.00181   0.99227
   D144       1.34793   0.00002   0.00590  -0.00026   0.00564   1.35357
   D145      -1.72544  -0.00002   0.00632  -0.00126   0.00506  -1.72038
   D146      -2.81998  -0.00001   0.00567  -0.00053   0.00513  -2.81485
   D147       0.38983  -0.00005   0.00608  -0.00153   0.00455   0.39439
   D148      -0.74203  -0.00002   0.00601  -0.00049   0.00553  -0.73650
   D149       2.46778  -0.00006   0.00643  -0.00148   0.00495   2.47273
   D150      -2.44429  -0.00011  -0.00065  -0.00052  -0.00117  -2.44546
   D151       0.62777  -0.00007  -0.00108   0.00049  -0.00059   0.62718
   D152       2.93489  -0.00001  -0.00070  -0.00030  -0.00100   2.93389
   D153       0.00146  -0.00001  -0.00064  -0.00004  -0.00069   0.00078
   D154      -0.13780  -0.00005  -0.00030  -0.00130  -0.00160  -0.13940
   D155      -3.07123  -0.00004  -0.00024  -0.00104  -0.00128  -3.07251
         Item               Value     Threshold  Converged?
 Maximum Force            0.000254     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.047051     0.001800     NO 
 RMS     Displacement     0.006892     0.001200     NO 
 Predicted change in Energy=-4.046385D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.238226    0.326610    1.297930
      2          6           0       -5.218346    0.682028    0.159002
      3          6           0       -5.138954   -0.310260   -1.035489
      4          6           0       -3.725099   -0.341307   -1.571327
      5          8           0       -3.172202    0.639410   -2.135780
      6          8           0       -3.049175   -1.494950   -1.320637
      7          6           0       -1.441219    4.655693    1.934781
      8          6           0       -1.472070    4.354852    0.409878
      9          6           0       -0.511167    3.273888   -0.005206
     10          6           0       -0.686434    2.069592   -0.671284
     11          7           0        0.859757    3.329997    0.295727
     12          6           0        1.465633    2.194366   -0.162736
     13          7           0        0.550587    1.404003   -0.751132
     14          6           0        5.925902    0.897687    1.898607
     15          6           0        5.882671   -0.496302    1.216012
     16          6           0        4.790222   -0.557861    0.188215
     17          6           0        3.431069   -0.790855    0.316660
     18          7           0        4.973247   -0.201570   -1.157392
     19          6           0        3.759779   -0.215443   -1.793450
     20          7           0        2.805777   -0.562824   -0.914736
     21          1           0       -3.196712    0.362962    0.959647
     22          1           0       -4.442459   -0.679282    1.682540
     23          1           0       -4.348515    1.033265    2.131240
     24          1           0       -6.247490    0.679481    0.541002
     25          1           0       -5.014120    1.695086   -0.211782
     26          1           0       -5.431206   -1.317090   -0.722673
     27          1           0       -5.811660    0.024199   -1.834004
     28          1           0       -1.665583    3.755882    2.519612
     29          1           0       -2.188673    5.418248    2.180337
     30          1           0       -0.464625    5.040746    2.259100
     31          1           0       -2.479460    4.040943    0.116810
     32          1           0       -1.261956    5.279516   -0.147304
     33          1           0       -1.586094    1.655479   -1.104386
     34          1           0        1.321036    4.087927    0.783074
     35          1           0        2.512627    1.975241   -0.043761
     36          1           0        6.114618    1.695201    1.168509
     37          1           0        4.977568    1.110137    2.406414
     38          1           0        6.725964    0.932194    2.647049
     39          1           0        5.707904   -1.268614    1.973170
     40          1           0        6.855842   -0.719936    0.758740
     41          1           0        2.863509   -1.107824    1.175723
     42          1           0        5.863862    0.007494   -1.592794
     43          1           0        3.613663    0.013532   -2.836889
     44          8           0       -0.674506   -1.070848   -2.130138
     45          1           0       -2.052455   -1.415060   -1.622616
     46          1           0       -0.955070   -0.442820   -2.831790
     47         29           0        0.838990   -0.554128   -1.150172
     48          6           0       -2.504028   -2.015253    3.744525
     49          1           0       -3.056577   -2.955382    3.873150
     50          1           0       -1.745554   -1.960992    4.536720
     51          1           0       -3.208411   -1.189282    3.897346
     52          6           0       -1.866007   -1.920303    2.343512
     53          1           0       -1.359897   -0.951363    2.236761
     54          1           0       -2.649887   -1.954093    1.579363
     55          6           0       -0.832402   -3.044756    2.030805
     56          1           0       -1.302123   -4.031634    2.128267
     57          1           0        0.008064   -2.992055    2.731277
     58          6           0       -0.307730   -2.829812    0.622248
     59          8           0        0.572795   -1.920308    0.396792
     60          7           0       -0.836025   -3.549692   -0.390020
     61          1           0       -0.625542   -3.288306   -1.351067
     62          1           0       -1.571563   -4.225310   -0.226910
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1845066      0.1021839      0.0873153
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.4959120765 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19999 LenP2D=   75349.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000984    0.000134    0.000044 Ang=  -0.11 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97485968     A.U. after   16 cycles
            NFock= 16  Conv=0.60D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19999 LenP2D=   75349.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000019506   -0.000003901   -0.000030206
      3        6           0.000030505    0.000011344    0.000130983
      4        6           0.000086842    0.000081731   -0.000085965
      5        8          -0.000047244   -0.000037577    0.000109574
      6        8           0.000173629   -0.000068970   -0.000095678
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000035683    0.000058302   -0.000035292
      9        6          -0.000077418   -0.000004955   -0.000124569
     10        6           0.000042150   -0.000057301    0.000067315
     11        7           0.000004059   -0.000032261    0.000055695
     12        6          -0.000030177    0.000031438   -0.000044101
     13        7          -0.000012177    0.000085974    0.000205465
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000020648    0.000025933   -0.000017499
     16        6          -0.000014154    0.000002502   -0.000012099
     17        6          -0.000054016    0.000002202    0.000059952
     18        7           0.000040328   -0.000134473    0.000009818
     19        6          -0.000060013    0.000054134    0.000020783
     20        7           0.000120437    0.000051382   -0.000169269
     21        1           0.000071854    0.000023908   -0.000019123
     22        1          -0.000002005    0.000048180   -0.000017930
     23        1           0.000016184   -0.000002362    0.000013133
     24        1          -0.000007460   -0.000001061   -0.000003988
     25        1           0.000010786   -0.000009622    0.000009007
     26        1           0.000005999   -0.000002121   -0.000005027
     27        1          -0.000003179    0.000001583   -0.000011069
     28        1           0.000001907    0.000004439   -0.000001406
     29        1           0.000005599    0.000004963    0.000018336
     30        1          -0.000006705    0.000008189    0.000004398
     31        1           0.000002428    0.000018290    0.000020256
     32        1          -0.000028799    0.000003924    0.000000403
     33        1           0.000023582    0.000054741   -0.000084205
     34        1          -0.000013801   -0.000008545    0.000007122
     35        1           0.000010480   -0.000026908   -0.000013981
     36        1           0.000002273   -0.000004979    0.000012584
     37        1           0.000001540   -0.000016706    0.000001001
     38        1           0.000010578   -0.000002869    0.000005184
     39        1          -0.000000749   -0.000020738    0.000029974
     40        1          -0.000040705    0.000033976    0.000004166
     41        1           0.000034735   -0.000022966    0.000027992
     42        1          -0.000016754   -0.000017583   -0.000037391
     43        1           0.000009239    0.000032913   -0.000000806
     44        8          -0.000155137    0.000129843    0.000291420
     45        1          -0.000261328   -0.000043193    0.000091062
     46        1           0.000283871   -0.000135533   -0.000226765
     47       29          -0.000043352   -0.000097229   -0.000145512
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000111   -0.000000308   -0.000004691
     50        1           0.000003858    0.000001538    0.000004925
     51        1          -0.000003945   -0.000009211    0.000016108
     52        6           0.000010882    0.000206963    0.000151159
     53        1          -0.000054768   -0.000094813   -0.000029376
     54        1          -0.000006269   -0.000023267   -0.000037036
     55        6           0.000085492    0.000068724   -0.000052684
     56        1          -0.000035445   -0.000020023    0.000002180
     57        1           0.000013273   -0.000050271    0.000004538
     58        6           0.000022421   -0.000031138   -0.000086889
     59        8          -0.000075019    0.000073889    0.000128247
     60        7          -0.000077993   -0.000124295   -0.000094861
     61        1           0.000015242    0.000073649   -0.000010419
     62        1           0.000023066    0.000005459    0.000052148
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000291420 RMS     0.000068563

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000237384 RMS     0.000038883
 Search for a local minimum.
 Step number  13 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13
 DE= -5.90D-06 DEPred=-4.05D-06 R= 1.46D+00
 TightC=F SS=  1.41D+00  RLast= 4.22D-02 DXNew= 9.4962D-01 1.2653D-01
 Trust test= 1.46D+00 RLast= 4.22D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00079   0.00142   0.00228   0.00231   0.00231
     Eigenvalues ---    0.00243   0.00274   0.00401   0.00437   0.00713
     Eigenvalues ---    0.00772   0.00865   0.01400   0.01455   0.01582
     Eigenvalues ---    0.01719   0.01840   0.01866   0.01896   0.01989
     Eigenvalues ---    0.01993   0.02093   0.02167   0.02255   0.02279
     Eigenvalues ---    0.02322   0.02368   0.02476   0.02514   0.02595
     Eigenvalues ---    0.02751   0.03252   0.03421   0.03710   0.03908
     Eigenvalues ---    0.04067   0.04215   0.04306   0.04471   0.04627
     Eigenvalues ---    0.04712   0.04770   0.04976   0.05168   0.05301
     Eigenvalues ---    0.05317   0.05341   0.05384   0.05402   0.05405
     Eigenvalues ---    0.05487   0.05520   0.05535   0.05536   0.05639
     Eigenvalues ---    0.05907   0.06432   0.07102   0.08294   0.08547
     Eigenvalues ---    0.08657   0.08908   0.09139   0.09234   0.09544
     Eigenvalues ---    0.11109   0.11521   0.11694   0.12183   0.12340
     Eigenvalues ---    0.12388   0.12534   0.12773   0.12919   0.12982
     Eigenvalues ---    0.13822   0.14716   0.15126   0.15743   0.15972
     Eigenvalues ---    0.15993   0.15995   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16006   0.16008   0.16021   0.16035
     Eigenvalues ---    0.16053   0.16175   0.16285   0.17772   0.19264
     Eigenvalues ---    0.19841   0.20914   0.21746   0.22010   0.22402
     Eigenvalues ---    0.22432   0.22606   0.22896   0.22986   0.23238
     Eigenvalues ---    0.23763   0.24089   0.24728   0.24998   0.25793
     Eigenvalues ---    0.26691   0.27301   0.27327   0.27566   0.28021
     Eigenvalues ---    0.28336   0.30200   0.30714   0.30990   0.31686
     Eigenvalues ---    0.32089   0.33726   0.33840   0.33881   0.33888
     Eigenvalues ---    0.33891   0.33907   0.33933   0.33934   0.33961
     Eigenvalues ---    0.33994   0.34037   0.34065   0.34081   0.34095
     Eigenvalues ---    0.34108   0.34115   0.34127   0.34136   0.34148
     Eigenvalues ---    0.34232   0.34291   0.34349   0.34439   0.35948
     Eigenvalues ---    0.36187   0.36288   0.36385   0.36900   0.38995
     Eigenvalues ---    0.40135   0.42008   0.42660   0.43045   0.44836
     Eigenvalues ---    0.45109   0.45451   0.45582   0.45656   0.46326
     Eigenvalues ---    0.48932   0.49691   0.49956   0.50773   0.54348
     Eigenvalues ---    0.54554   0.56415   0.71106   0.761301000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-1.17564398D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.23402    0.21418   -0.69153    0.05891    0.18442
 Iteration  1 RMS(Cart)=  0.00404779 RMS(Int)=  0.00001681
 Iteration  2 RMS(Cart)=  0.00003292 RMS(Int)=  0.00000266
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000266
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00011   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00007   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00000   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129  -0.00001   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00005   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00000   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00004   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00000   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00003   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00003   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00006   0.00000   0.00000   0.00000   6.94882
    R1        2.91785  -0.00003  -0.00001  -0.00010  -0.00011   2.91774
    R2        2.07053   0.00007  -0.00005   0.00009   0.00004   2.07057
    R3        2.07135  -0.00005   0.00015  -0.00006   0.00009   2.07144
    R4        2.07520   0.00001   0.00002  -0.00001   0.00002   2.07522
    R5        2.93836  -0.00004   0.00014  -0.00010   0.00003   2.93839
    R6        2.07446   0.00001  -0.00001   0.00002   0.00001   2.07446
    R7        2.07481  -0.00001   0.00000  -0.00001  -0.00001   2.07480
    R8        2.85785   0.00003   0.00001   0.00000   0.00001   2.85785
    R9        2.06748   0.00000  -0.00002   0.00001  -0.00001   2.06747
   R10        2.07184   0.00001  -0.00002   0.00000  -0.00002   2.07182
   R11        2.37994  -0.00004   0.00004  -0.00004   0.00000   2.37994
   R12        2.57073   0.00003  -0.00002  -0.00006  -0.00007   2.57066
   R13        4.84424   0.00002   0.00364   0.00705   0.01068   4.85492
   R14        1.97386  -0.00024  -0.00055  -0.00011  -0.00065   1.97321
   R15        2.93777   0.00002  -0.00004   0.00004   0.00000   2.93777
   R16        2.07184   0.00000   0.00000   0.00000  -0.00001   2.07183
   R17        2.07050   0.00000   0.00001   0.00000   0.00001   2.07051
   R18        2.07628   0.00000   0.00000   0.00000   0.00000   2.07628
   R19        2.84346   0.00003  -0.00012   0.00010  -0.00002   2.84344
   R20        2.06945  -0.00001  -0.00001  -0.00002  -0.00003   2.06943
   R21        2.07836   0.00000   0.00004   0.00000   0.00003   2.07839
   R22        2.62169  -0.00002  -0.00001   0.00002   0.00001   2.62170
   R23        2.65447   0.00003  -0.00005   0.00002  -0.00003   2.65444
   R24        2.65882  -0.00002   0.00013   0.00000   0.00012   2.65894
   R25        2.04270   0.00000   0.00002   0.00004   0.00005   2.04275
   R26        2.58204   0.00000  -0.00014  -0.00001  -0.00014   2.58190
   R27        1.91296  -0.00001   0.00001  -0.00002   0.00000   1.91296
   R28        2.54110  -0.00006   0.00010  -0.00003   0.00007   2.54117
   R29        2.03386   0.00001   0.00000   0.00000   0.00000   2.03386
   R30        3.81551   0.00009   0.00006  -0.00002   0.00004   3.81555
   R31        2.93426   0.00003   0.00006   0.00012   0.00018   2.93444
   R32        2.07413  -0.00001   0.00000   0.00000   0.00000   2.07413
   R33        2.07211   0.00000  -0.00001  -0.00001  -0.00003   2.07208
   R34        2.07135   0.00001  -0.00001   0.00000   0.00000   2.07135
   R35        2.83686   0.00002   0.00003  -0.00003  -0.00001   2.83685
   R36        2.07035   0.00004   0.00001  -0.00001   0.00000   2.07035
   R37        2.07541  -0.00004   0.00001  -0.00004  -0.00003   2.07537
   R38        2.61717   0.00000   0.00018  -0.00003   0.00014   2.61732
   R39        2.65310   0.00001  -0.00027   0.00008  -0.00019   2.65291
   R40        2.64516   0.00007  -0.00011   0.00007  -0.00004   2.64512
   R41        2.03581   0.00001   0.00000   0.00002   0.00002   2.03583
   R42        2.58918   0.00000   0.00008  -0.00003   0.00004   2.58922
   R43        1.91458   0.00000   0.00002  -0.00001   0.00001   1.91459
   R44        2.53740  -0.00005   0.00006  -0.00001   0.00005   2.53745
   R45        2.03753   0.00001  -0.00002   0.00001  -0.00001   2.03752
   R46        3.74326   0.00004  -0.00018  -0.00008  -0.00027   3.74299
   R47        2.85017   0.00005   0.00107  -0.00025   0.00082   2.85099
   R48        1.85680  -0.00003   0.00000  -0.00008  -0.00008   1.85671
   R49        3.54443  -0.00012  -0.00029   0.00017  -0.00012   3.54431
   R50        3.93245  -0.00004   0.00145  -0.00004   0.00141   3.93386
   R51        2.07500   0.00000  -0.00001   0.00001   0.00000   2.07500
   R52        2.07509   0.00001   0.00000   0.00000   0.00000   2.07509
   R53        2.07159   0.00000   0.00000   0.00001   0.00000   2.07159
   R54        2.91467  -0.00005   0.00004  -0.00004   0.00000   2.91467
   R55        2.07559  -0.00011  -0.00002  -0.00002  -0.00004   2.07555
   R56        2.06969   0.00003  -0.00006  -0.00004  -0.00010   2.06959
   R57        2.94611   0.00006   0.00015   0.00015   0.00029   2.94640
   R58        2.07360   0.00003   0.00002   0.00001   0.00002   2.07362
   R59        2.06994   0.00001  -0.00001   0.00001   0.00000   2.06994
   R60        2.86934  -0.00003   0.00002  -0.00004  -0.00002   2.86932
   R61        2.42986  -0.00002  -0.00016   0.00013  -0.00002   2.42984
   R62        2.55079   0.00008   0.00009  -0.00003   0.00006   2.55085
   R63        1.92366   0.00003   0.00000   0.00008   0.00007   1.92373
   R64        1.91234  -0.00001  -0.00002   0.00000  -0.00002   1.91233
    A1        1.94767  -0.00001   0.00016  -0.00003   0.00012   1.94780
    A2        1.93027  -0.00002   0.00007  -0.00008  -0.00001   1.93027
    A3        1.92608   0.00003  -0.00006   0.00003  -0.00004   1.92604
    A4        1.89220   0.00002  -0.00010   0.00013   0.00003   1.89223
    A5        1.88431  -0.00002   0.00009  -0.00006   0.00004   1.88435
    A6        1.88132  -0.00001  -0.00016   0.00000  -0.00016   1.88116
    A7        1.96854  -0.00003   0.00015  -0.00012   0.00003   1.96857
    A8        1.91546   0.00001  -0.00012   0.00007  -0.00005   1.91541
    A9        1.92135   0.00000   0.00007  -0.00005   0.00002   1.92137
   A10        1.88989   0.00000   0.00002  -0.00005  -0.00002   1.88987
   A11        1.89642   0.00002  -0.00018   0.00011  -0.00007   1.89635
   A12        1.86925   0.00000   0.00005   0.00004   0.00009   1.86934
   A13        1.91031   0.00008  -0.00014   0.00005  -0.00010   1.91021
   A14        1.93264  -0.00001   0.00002   0.00003   0.00005   1.93269
   A15        1.91081  -0.00002  -0.00014   0.00001  -0.00013   1.91068
   A16        1.90938  -0.00002  -0.00001   0.00001   0.00001   1.90939
   A17        1.89846  -0.00003   0.00020  -0.00011   0.00009   1.89855
   A18        1.90189   0.00001   0.00008   0.00000   0.00008   1.90197
   A19        2.15706   0.00001  -0.00001  -0.00002  -0.00004   2.15702
   A20        2.00054  -0.00006  -0.00010  -0.00012  -0.00021   2.00033
   A21        2.12332   0.00005   0.00014   0.00012   0.00026   2.12358
   A22        1.74430  -0.00002  -0.00091  -0.00073  -0.00163   1.74267
   A23        1.93477  -0.00006   0.00072  -0.00014   0.00057   1.93534
   A24        1.93944   0.00000   0.00001   0.00003   0.00004   1.93948
   A25        1.91876   0.00002  -0.00005   0.00007   0.00001   1.91877
   A26        1.95519   0.00000  -0.00005   0.00004  -0.00001   1.95518
   A27        1.88814  -0.00001   0.00002  -0.00003  -0.00001   1.88813
   A28        1.88816   0.00000  -0.00006   0.00004  -0.00001   1.88815
   A29        1.87162  -0.00002   0.00013  -0.00016  -0.00003   1.87159
   A30        1.97897  -0.00010  -0.00014  -0.00010  -0.00025   1.97873
   A31        1.91371   0.00001   0.00017  -0.00010   0.00008   1.91378
   A32        1.90757   0.00003  -0.00009   0.00007  -0.00001   1.90756
   A33        1.88357   0.00004   0.00012   0.00001   0.00014   1.88371
   A34        1.92008   0.00005  -0.00008   0.00015   0.00007   1.92016
   A35        1.85580  -0.00002   0.00003  -0.00004  -0.00001   1.85579
   A36        2.31227   0.00011   0.00003   0.00025   0.00029   2.31256
   A37        2.13585  -0.00007  -0.00013  -0.00019  -0.00032   2.13553
   A38        1.83468  -0.00004   0.00009  -0.00007   0.00002   1.83470
   A39        1.90373   0.00002  -0.00010   0.00005  -0.00006   1.90367
   A40        2.25243   0.00002  -0.00011   0.00006  -0.00005   2.25238
   A41        2.12678  -0.00004   0.00023  -0.00010   0.00012   2.12690
   A42        1.90465   0.00001   0.00002   0.00005   0.00006   1.90471
   A43        2.18679  -0.00001   0.00009  -0.00009   0.00000   2.18679
   A44        2.19170   0.00000  -0.00010   0.00004  -0.00006   2.19164
   A45        1.91091  -0.00001   0.00001  -0.00001   0.00000   1.91090
   A46        2.16940   0.00004  -0.00005   0.00007   0.00001   2.16941
   A47        2.20270  -0.00002   0.00005  -0.00006  -0.00001   2.20269
   A48        1.87067   0.00002  -0.00001  -0.00001  -0.00001   1.87066
   A49        2.20878  -0.00005  -0.00019   0.00026   0.00007   2.20886
   A50        2.16434   0.00004  -0.00030  -0.00042  -0.00072   2.16362
   A51        1.94409   0.00001  -0.00015   0.00007  -0.00008   1.94401
   A52        1.93205  -0.00002  -0.00004  -0.00013  -0.00017   1.93188
   A53        1.92704  -0.00001   0.00001   0.00001   0.00002   1.92706
   A54        1.89228   0.00001   0.00015   0.00004   0.00019   1.89247
   A55        1.88160   0.00000   0.00004  -0.00002   0.00001   1.88161
   A56        1.88489   0.00001   0.00001   0.00003   0.00004   1.88493
   A57        1.93698   0.00003  -0.00017  -0.00014  -0.00032   1.93666
   A58        1.91080  -0.00002  -0.00004   0.00007   0.00003   1.91083
   A59        1.91896  -0.00001  -0.00004  -0.00005  -0.00009   1.91887
   A60        1.90516   0.00001   0.00000   0.00000   0.00000   1.90516
   A61        1.92989  -0.00002   0.00016   0.00008   0.00025   1.93013
   A62        1.86038   0.00001   0.00010   0.00005   0.00015   1.86054
   A63        2.28838   0.00000  -0.00048   0.00001  -0.00047   2.28791
   A64        2.15426   0.00000   0.00045  -0.00016   0.00029   2.15456
   A65        1.83332   0.00001   0.00001   0.00004   0.00005   1.83337
   A66        1.90646  -0.00003   0.00001  -0.00013  -0.00012   1.90634
   A67        2.26591  -0.00003   0.00000   0.00000   0.00000   2.26591
   A68        2.11075   0.00006  -0.00001   0.00013   0.00013   2.11088
   A69        1.90383   0.00001   0.00003   0.00004   0.00006   1.90389
   A70        2.18812   0.00003  -0.00003   0.00009   0.00006   2.18817
   A71        2.19091  -0.00004   0.00002  -0.00012  -0.00010   2.19080
   A72        1.90506  -0.00001   0.00000  -0.00010  -0.00010   1.90495
   A73        2.17381  -0.00001   0.00001   0.00000   0.00002   2.17383
   A74        2.20430   0.00002  -0.00002   0.00010   0.00008   2.20438
   A75        1.87598   0.00002  -0.00004   0.00014   0.00010   1.87608
   A76        2.15175  -0.00004   0.00070   0.00003   0.00073   2.15247
   A77        2.24789   0.00001  -0.00067  -0.00030  -0.00096   2.24693
   A78        1.69642   0.00013  -0.00065   0.00064  -0.00002   1.69640
   A79        2.24500   0.00000   0.00229   0.00055   0.00284   2.24784
   A80        2.01243  -0.00009  -0.00020  -0.00007  -0.00026   2.01218
   A81        1.89961  -0.00015  -0.00066  -0.00292  -0.00359   1.89602
   A82        1.69370   0.00002   0.00016  -0.00033  -0.00018   1.69352
   A83        1.82882   0.00004  -0.00003   0.00067   0.00064   1.82946
   A84        2.06179  -0.00001  -0.00029   0.00019  -0.00011   2.06168
   A85        2.61017  -0.00006  -0.00071  -0.00025  -0.00095   2.60922
   A86        1.60658   0.00007   0.00071   0.00009   0.00080   1.60738
   A87        1.67530  -0.00007   0.00016  -0.00035  -0.00019   1.67511
   A88        1.88113   0.00000   0.00002  -0.00002   0.00001   1.88114
   A89        1.88119  -0.00001   0.00009  -0.00006   0.00002   1.88121
   A90        1.94687  -0.00001  -0.00015   0.00002  -0.00013   1.94674
   A91        1.88180  -0.00001  -0.00001  -0.00002  -0.00003   1.88178
   A92        1.94609   0.00000   0.00012  -0.00005   0.00007   1.94616
   A93        1.92415   0.00003  -0.00008   0.00012   0.00005   1.92419
   A94        1.91049   0.00004   0.00020   0.00021   0.00040   1.91089
   A95        1.91324   0.00004  -0.00011  -0.00018  -0.00030   1.91295
   A96        1.99550  -0.00008   0.00002   0.00006   0.00008   1.99558
   A97        1.86419  -0.00002   0.00029  -0.00003   0.00027   1.86446
   A98        1.88734   0.00002  -0.00013   0.00020   0.00007   1.88741
   A99        1.88843   0.00000  -0.00025  -0.00026  -0.00051   1.88791
   A100       1.92523  -0.00003  -0.00058   0.00001  -0.00057   1.92466
   A101       1.92382  -0.00001   0.00030   0.00010   0.00040   1.92422
   A102       1.88921   0.00009  -0.00020  -0.00001  -0.00021   1.88900
   A103       1.89118   0.00000   0.00006  -0.00008  -0.00002   1.89115
   A104       1.93652  -0.00002   0.00014  -0.00010   0.00004   1.93657
   A105       1.89788  -0.00003   0.00030   0.00008   0.00038   1.89826
   A106       2.09372  -0.00011  -0.00001  -0.00024  -0.00025   2.09346
   A107       2.07710   0.00004  -0.00008   0.00007  -0.00001   2.07708
   A108       2.11035   0.00006   0.00010   0.00014   0.00024   2.11059
   A109       2.32172  -0.00013  -0.00147  -0.00073  -0.00220   2.31952
   A110       2.08304  -0.00005  -0.00003  -0.00018  -0.00022   2.08282
   A111       2.11724  -0.00003   0.00002  -0.00017  -0.00014   2.11710
   A112       2.06450   0.00007  -0.00004   0.00023   0.00020   2.06470
   A113       2.97734   0.00000  -0.00032   0.00128   0.00095   2.97830
   A114       3.13984  -0.00001   0.00018  -0.00101  -0.00084   3.13900
    D1        1.07596   0.00001  -0.00027   0.00042   0.00015   1.07611
    D2       -3.09850   0.00000  -0.00022   0.00032   0.00011  -3.09839
    D3       -1.04529   0.00001  -0.00018   0.00039   0.00021  -1.04509
    D4       -1.03197   0.00000  -0.00029   0.00032   0.00003  -1.03194
    D5        1.07675   0.00000  -0.00024   0.00023  -0.00001   1.07674
    D6        3.12996   0.00000  -0.00020   0.00029   0.00009   3.13004
    D7       -3.11211   0.00000  -0.00009   0.00034   0.00026  -3.11185
    D8       -1.00338  -0.00001  -0.00004   0.00025   0.00021  -1.00317
    D9        1.04982   0.00000  -0.00001   0.00032   0.00031   1.05014
   D10       -1.00529  -0.00001   0.00053  -0.00100  -0.00047  -1.00576
   D11        1.10107   0.00000   0.00043  -0.00093  -0.00049   1.10058
   D12       -3.08472  -0.00001   0.00045  -0.00090  -0.00044  -3.08517
   D13       -3.12855  -0.00001   0.00056  -0.00097  -0.00041  -3.12896
   D14       -1.02218   0.00001   0.00047  -0.00090  -0.00043  -1.02262
   D15        1.07521   0.00000   0.00049  -0.00087  -0.00039   1.07482
   D16        1.13002  -0.00001   0.00058  -0.00106  -0.00047   1.12955
   D17       -3.04680   0.00000   0.00049  -0.00099  -0.00050  -3.04730
   D18       -0.94941  -0.00001   0.00051  -0.00096  -0.00045  -0.94986
   D19       -1.15888   0.00001   0.00046  -0.00011   0.00035  -1.15852
   D20        1.91127   0.00000   0.00091  -0.00044   0.00046   1.91173
   D21        3.00385   0.00000   0.00054  -0.00019   0.00035   3.00420
   D22       -0.20919  -0.00002   0.00098  -0.00052   0.00046  -0.20873
   D23        0.92816   0.00002   0.00033  -0.00014   0.00019   0.92836
   D24       -2.28488   0.00000   0.00077  -0.00047   0.00030  -2.28457
   D25       -3.06260  -0.00001   0.00018   0.00019   0.00037  -3.06223
   D26        0.15531   0.00001  -0.00028   0.00055   0.00028   0.15558
   D27       -3.03461   0.00002   0.00082  -0.00018   0.00064  -3.03397
   D28        0.03706   0.00000   0.00125  -0.00051   0.00073   0.03780
   D29       -0.63921  -0.00002  -0.00245  -0.00216  -0.00461  -0.64382
   D30       -0.52409  -0.00008  -0.00303  -0.00294  -0.00599  -0.53008
   D31        1.70063  -0.00008  -0.00246  -0.00158  -0.00404   1.69659
   D32       -1.01079   0.00001  -0.00082   0.00068  -0.00014  -1.01093
   D33        1.09562   0.00000  -0.00063   0.00056  -0.00008   1.09554
   D34        3.12347   0.00000  -0.00055   0.00050  -0.00005   3.12341
   D35       -3.10053   0.00001  -0.00082   0.00065  -0.00017  -3.10069
   D36       -0.99412   0.00000  -0.00063   0.00053  -0.00010  -0.99423
   D37        1.03373  -0.00001  -0.00055   0.00047  -0.00008   1.03365
   D38        1.10352   0.00001  -0.00092   0.00078  -0.00014   1.10338
   D39       -3.07326   0.00000  -0.00073   0.00066  -0.00007  -3.07333
   D40       -1.04541   0.00000  -0.00065   0.00060  -0.00005  -1.04546
   D41        2.15504  -0.00002  -0.00134   0.00200   0.00065   2.15569
   D42       -0.95178   0.00001  -0.00121   0.00245   0.00124  -0.95054
   D43        0.03170   0.00001  -0.00156   0.00218   0.00062   0.03231
   D44       -3.07513   0.00003  -0.00143   0.00263   0.00120  -3.07392
   D45       -1.98611  -0.00002  -0.00162   0.00213   0.00051  -1.98560
   D46        1.19025   0.00001  -0.00149   0.00259   0.00110   1.19135
   D47       -3.09537   0.00001  -0.00008   0.00002  -0.00006  -3.09542
   D48        0.06973   0.00002  -0.00067   0.00004  -0.00063   0.06910
   D49        0.01581  -0.00002  -0.00020  -0.00038  -0.00058   0.01523
   D50       -3.10228  -0.00001  -0.00079  -0.00036  -0.00115  -3.10343
   D51        3.10361   0.00001   0.00007  -0.00009  -0.00002   3.10359
   D52       -0.02800   0.00000  -0.00014   0.00006  -0.00009  -0.02809
   D53       -0.01143   0.00002   0.00017   0.00025   0.00042  -0.01101
   D54        3.14015   0.00001  -0.00005   0.00040   0.00035   3.14051
   D55       -0.01467   0.00000   0.00016   0.00037   0.00053  -0.01414
   D56        2.83618   0.00003  -0.00166  -0.00031  -0.00197   2.83421
   D57        3.10544  -0.00001   0.00069   0.00036   0.00105   3.10648
   D58       -0.32690   0.00002  -0.00113  -0.00032  -0.00145  -0.32835
   D59       -0.05746   0.00003   0.00616   0.01479   0.02095  -0.03651
   D60        0.00262  -0.00003  -0.00007  -0.00003  -0.00011   0.00251
   D61       -3.11922  -0.00001  -0.00031   0.00001  -0.00030  -3.11952
   D62        3.13419  -0.00001   0.00014  -0.00018  -0.00004   3.13415
   D63        0.01235   0.00000  -0.00009  -0.00014  -0.00023   0.01212
   D64        0.00728   0.00001  -0.00005  -0.00020  -0.00026   0.00702
   D65       -2.85282   0.00001   0.00169   0.00031   0.00200  -2.85082
   D66        3.12865   0.00000   0.00019  -0.00024  -0.00006   3.12859
   D67        0.26854  -0.00001   0.00193   0.00027   0.00220   0.27074
   D68       -3.07147  -0.00007  -0.00098  -0.00183  -0.00281  -3.07428
   D69        0.44383  -0.00005  -0.00009  -0.00180  -0.00189   0.44194
   D70       -1.39355   0.00002  -0.00014  -0.00187  -0.00201  -1.39556
   D71       -0.26658  -0.00004  -0.00304  -0.00252  -0.00557  -0.27214
   D72       -3.03446  -0.00002  -0.00215  -0.00249  -0.00465  -3.03910
   D73        1.41134   0.00005  -0.00220  -0.00256  -0.00476   1.40658
   D74       -1.05200   0.00001   0.00021   0.00027   0.00048  -1.05152
   D75        3.12699   0.00000   0.00035   0.00032   0.00067   3.12765
   D76        1.08874   0.00000   0.00027   0.00025   0.00051   1.08925
   D77        1.05485   0.00001   0.00027   0.00028   0.00055   1.05540
   D78       -1.04935   0.00000   0.00040   0.00033   0.00074  -1.04861
   D79       -3.08760   0.00000   0.00033   0.00026   0.00059  -3.08701
   D80        3.14118   0.00001   0.00025   0.00025   0.00050  -3.14150
   D81        1.03698  -0.00001   0.00039   0.00030   0.00069   1.03767
   D82       -1.00127   0.00000   0.00032   0.00022   0.00054  -1.00073
   D83       -1.43123   0.00001   0.00728  -0.00436   0.00292  -1.42831
   D84        1.56132   0.00002   0.00706  -0.00541   0.00165   1.56297
   D85        0.67630   0.00001   0.00712  -0.00436   0.00275   0.67905
   D86       -2.61433   0.00001   0.00690  -0.00542   0.00148  -2.61285
   D87        2.71756   0.00002   0.00733  -0.00425   0.00308   2.72064
   D88       -0.57307   0.00002   0.00712  -0.00531   0.00181  -0.57127
   D89        2.99869  -0.00003  -0.00035  -0.00147  -0.00182   2.99687
   D90       -0.15501  -0.00002  -0.00029  -0.00095  -0.00124  -0.15625
   D91       -0.01423  -0.00004  -0.00020  -0.00054  -0.00075  -0.01497
   D92        3.11526  -0.00002  -0.00014  -0.00003  -0.00017   3.11509
   D93       -3.01769   0.00006   0.00053   0.00154   0.00208  -3.01562
   D94        0.15047   0.00001  -0.00003   0.00134   0.00131   0.15178
   D95        0.00780   0.00006   0.00032   0.00072   0.00104   0.00884
   D96       -3.10723   0.00002  -0.00025   0.00052   0.00027  -3.10695
   D97        0.01571   0.00000   0.00002   0.00017   0.00019   0.01590
   D98       -3.00435   0.00000   0.00006   0.00123   0.00129  -3.00306
   D99       -3.11504  -0.00001  -0.00004  -0.00028  -0.00033  -3.11537
   D100       0.14808  -0.00001   0.00000   0.00077   0.00077   0.14886
   D101       0.00175  -0.00006  -0.00032  -0.00064  -0.00096   0.00079
   D102      -3.13410  -0.00004   0.00001  -0.00034  -0.00034  -3.13444
   D103       3.11672  -0.00001   0.00024  -0.00044  -0.00019   3.11653
   D104      -0.01912   0.00001   0.00057  -0.00014   0.00043  -0.01869
   D105      -0.01057   0.00003   0.00019   0.00029   0.00047  -0.01010
   D106       3.00063   0.00003   0.00028  -0.00082  -0.00054   3.00008
   D107       3.12515   0.00001  -0.00015  -0.00001  -0.00016   3.12499
   D108      -0.14684   0.00001  -0.00006  -0.00112  -0.00118  -0.14802
   D109       1.54747  -0.00002   0.00177   0.00224   0.00401   1.55148
   D110      -2.36471   0.00002   0.00071   0.00275   0.00347  -2.36124
   D111      -0.52376  -0.00003   0.00193   0.00207   0.00401  -0.51976
   D112      -1.44521  -0.00002   0.00174   0.00350   0.00523  -1.43998
   D113       0.92579   0.00002   0.00068   0.00401   0.00469   0.93049
   D114       2.76674  -0.00003   0.00190   0.00333   0.00524   2.77197
   D115       0.49637   0.00005   0.00201   0.00173   0.00373   0.50010
   D116      -1.93119   0.00001  -0.00033   0.00049   0.00015  -1.93103
   D117      -1.39114   0.00002  -0.00018   0.00249   0.00231  -1.38883
   D118       2.54703  -0.00002   0.00091   0.00217   0.00308   2.55011
   D119       0.72417   0.00000  -0.00044   0.00274   0.00230   0.72647
   D120       0.76827   0.00012   0.00101   0.00409   0.00510   0.77337
   D121      -1.57674   0.00008   0.00209   0.00377   0.00586  -1.57087
   D122       2.88358   0.00010   0.00074   0.00435   0.00509   2.88867
   D123       1.93857  -0.00005   0.00306  -0.00055   0.00251   1.94108
   D124      -2.61490   0.00001   0.00359  -0.00085   0.00273  -2.61218
   D125       0.01338  -0.00005   0.00308  -0.00118   0.00191   0.01529
   D126       3.09955   0.00001  -0.00118   0.00028  -0.00089   3.09866
   D127       1.06017  -0.00002  -0.00158   0.00030  -0.00128   1.05889
   D128      -1.06347   0.00001  -0.00118   0.00073  -0.00045  -1.06392
   D129      -1.07946   0.00000  -0.00116   0.00024  -0.00092  -1.08038
   D130      -3.11884  -0.00002  -0.00157   0.00026  -0.00131  -3.12014
   D131       1.04071   0.00001  -0.00117   0.00069  -0.00048   1.04023
   D132       1.01018   0.00001  -0.00114   0.00027  -0.00087   1.00930
   D133      -1.02920  -0.00002  -0.00155   0.00029  -0.00126  -1.03046
   D134       3.13034   0.00001  -0.00115   0.00072  -0.00043   3.12992
   D135       1.00774  -0.00002   0.00112  -0.00161  -0.00049   1.00725
   D136      -1.08000   0.00000   0.00122  -0.00158  -0.00035  -1.08035
   D137       3.12948  -0.00001   0.00081  -0.00173  -0.00092   3.12856
   D138       3.14060   0.00000   0.00129  -0.00116   0.00013   3.14073
   D139       1.05286   0.00002   0.00140  -0.00113   0.00027   1.05313
   D140      -1.02084   0.00001   0.00098  -0.00128  -0.00030  -1.02114
   D141      -1.12948  -0.00001   0.00144  -0.00122   0.00022  -1.12926
   D142       3.06598   0.00001   0.00154  -0.00119   0.00035   3.06633
   D143       0.99227   0.00000   0.00113  -0.00134  -0.00022   0.99205
   D144       1.35357  -0.00001   0.00016  -0.00255  -0.00239   1.35118
   D145      -1.72038  -0.00002   0.00010  -0.00205  -0.00196  -1.72234
   D146      -2.81485  -0.00001  -0.00059  -0.00262  -0.00321  -2.81806
   D147       0.39439  -0.00002  -0.00066  -0.00211  -0.00278   0.39161
   D148      -0.73650  -0.00004  -0.00025  -0.00272  -0.00297  -0.73948
   D149       2.47273  -0.00005  -0.00032  -0.00222  -0.00254   2.47019
   D150      -2.44546  -0.00013  -0.00183   0.00031  -0.00152  -2.44698
   D151       0.62718  -0.00013  -0.00177  -0.00020  -0.00197   0.62521
   D152       2.93389  -0.00003  -0.00117  -0.00092  -0.00209   2.93180
   D153       0.00078  -0.00001  -0.00091  -0.00029  -0.00120  -0.00042
   D154      -0.13940  -0.00003  -0.00123  -0.00040  -0.00163  -0.14103
   D155      -3.07251  -0.00001  -0.00097   0.00023  -0.00074  -3.07325
         Item               Value     Threshold  Converged?
 Maximum Force            0.000235     0.000450     YES
 RMS     Force            0.000039     0.000300     YES
 Maximum Displacement     0.018794     0.001800     NO 
 RMS     Displacement     0.004075     0.001200     NO 
 Predicted change in Energy=-2.899108D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.240427    0.324695    1.296694
      2          6           0       -5.219246    0.682380    0.157436
      3          6           0       -5.139713   -0.308434   -1.038290
      4          6           0       -3.725546   -0.339404   -1.573322
      5          8           0       -3.171795    0.641945   -2.135838
      6          8           0       -3.050718   -1.493959   -1.324085
      7          6           0       -1.443512    4.653443    1.936225
      8          6           0       -1.471795    4.354866    0.410825
      9          6           0       -0.510940    3.273668   -0.003711
     10          6           0       -0.685349    2.070609   -0.672259
     11          7           0        0.859089    3.327963    0.301530
     12          6           0        1.465413    2.192812   -0.157302
     13          7           0        0.551493    1.404304   -0.750004
     14          6           0        5.923548    0.895315    1.900377
     15          6           0        5.885816   -0.496032    1.211868
     16          6           0        4.792642   -0.557559    0.184845
     17          6           0        3.434099   -0.793846    0.314537
     18          7           0        4.972978   -0.196471   -1.159742
     19          6           0        3.758467   -0.209469   -1.793872
     20          7           0        2.806521   -0.562096   -0.914977
     21          1           0       -3.198528    0.360712    0.959496
     22          1           0       -4.445831   -0.681572    1.679835
     23          1           0       -4.351039    1.030247    2.130907
     24          1           0       -6.248704    0.680158    0.538600
     25          1           0       -5.013831    1.695710   -0.211931
     26          1           0       -5.432600   -1.315534   -0.726959
     27          1           0       -5.811842    0.027499   -1.836660
     28          1           0       -1.669857    3.753024    2.519348
     29          1           0       -2.190657    5.416399    2.181507
     30          1           0       -0.467148    5.037059    2.262931
     31          1           0       -2.478882    4.042303    0.115345
     32          1           0       -1.259773    5.280171   -0.144600
     33          1           0       -1.584339    1.657684   -1.107946
     34          1           0        1.319540    4.084531    0.791762
     35          1           0        2.511902    1.972692   -0.035768
     36          1           0        6.107670    1.696719    1.173373
     37          1           0        4.974882    1.101059    2.410288
     38          1           0        6.724421    0.930343    2.647927
     39          1           0        5.714888   -1.272305    1.965843
     40          1           0        6.859588   -0.713397    0.752899
     41          1           0        2.868496   -1.114973    1.173363
     42          1           0        5.862532    0.015685   -1.595831
     43          1           0        3.610336    0.023226   -2.836201
     44          8           0       -0.673580   -1.072012   -2.128023
     45          1           0       -2.053803   -1.414726   -1.624397
     46          1           0       -0.951555   -0.446583   -2.832957
     47         29           0        0.839635   -0.554014   -1.148420
     48          6           0       -2.506935   -2.018286    3.742718
     49          1           0       -3.062107   -2.957389    3.867516
     50          1           0       -1.750027   -1.968142    4.536681
     51          1           0       -3.209559   -1.190969    3.896366
     52          6           0       -1.865767   -1.921166    2.343291
     53          1           0       -1.357639   -0.952987    2.239482
     54          1           0       -2.648234   -1.952223    1.577653
     55          6           0       -0.833790   -3.047099    2.029762
     56          1           0       -1.306207   -4.032983    2.124347
     57          1           0        0.005708   -2.998108    2.731667
     58          6           0       -0.306941   -2.830126    0.622342
     59          8           0        0.573596   -1.919933    0.399806
     60          7           0       -0.833718   -3.548541   -0.391799
     61          1           0       -0.623101   -3.284482   -1.352127
     62          1           0       -1.568806   -4.225071   -0.230501
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1845422      0.1021573      0.0872982
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.3498195980 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19998 LenP2D=   75342.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000355    0.000080   -0.000049 Ang=  -0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97486452     A.U. after   14 cycles
            NFock= 14  Conv=0.53D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19998 LenP2D=   75342.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000034549   -0.000017737   -0.000051627
      3        6           0.000032720    0.000034550    0.000147773
      4        6           0.000063927    0.000141170   -0.000115099
      5        8          -0.000037902   -0.000099586    0.000134974
      6        8           0.000116042   -0.000111416   -0.000074128
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000031446    0.000056917   -0.000025418
      9        6          -0.000076246   -0.000027979   -0.000079497
     10        6           0.000056060   -0.000039615    0.000031098
     11        7           0.000030901    0.000012416    0.000034535
     12        6          -0.000019663    0.000002587   -0.000087863
     13        7          -0.000070137    0.000048034    0.000280315
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000036436    0.000032420   -0.000014202
     16        6          -0.000078147   -0.000071852    0.000041371
     17        6          -0.000018308    0.000060190    0.000042284
     18        7           0.000039517   -0.000002613   -0.000022132
     19        6          -0.000021699   -0.000074154    0.000040097
     20        7           0.000096056    0.000070730   -0.000174147
     21        1           0.000055732    0.000029454   -0.000021464
     22        1           0.000011031    0.000054485   -0.000031083
     23        1           0.000026361    0.000001119    0.000008506
     24        1          -0.000006619    0.000005636   -0.000006793
     25        1           0.000004748   -0.000005443    0.000012779
     26        1           0.000002443   -0.000000208   -0.000005876
     27        1          -0.000002064   -0.000005245   -0.000023170
     28        1           0.000000624    0.000001178   -0.000004388
     29        1           0.000009217    0.000001974    0.000018807
     30        1          -0.000007456    0.000012573    0.000006662
     31        1          -0.000003638    0.000012737    0.000019141
     32        1          -0.000025685   -0.000008379    0.000002989
     33        1           0.000033361    0.000041227   -0.000098427
     34        1          -0.000016594   -0.000002936    0.000001746
     35        1           0.000012065   -0.000032774   -0.000004304
     36        1          -0.000003988   -0.000003305    0.000014875
     37        1          -0.000000655    0.000000924    0.000003346
     38        1           0.000008546   -0.000007209    0.000006366
     39        1           0.000017007   -0.000018882    0.000036644
     40        1          -0.000041669    0.000021191   -0.000005667
     41        1           0.000020637   -0.000004214    0.000019835
     42        1          -0.000015744   -0.000007175   -0.000024913
     43        1           0.000005747    0.000034648    0.000001160
     44        8          -0.000174041    0.000074322    0.000173707
     45        1          -0.000175244   -0.000002985    0.000129363
     46        1           0.000289106   -0.000094075   -0.000206410
     47       29          -0.000014807   -0.000089176   -0.000080480
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000001373    0.000002096    0.000001289
     50        1           0.000005361    0.000004003    0.000002480
     51        1          -0.000006521   -0.000010774    0.000007638
     52        6           0.000057742    0.000138447    0.000139663
     53        1          -0.000056732   -0.000086511   -0.000015668
     54        1          -0.000032687    0.000017953   -0.000065841
     55        6           0.000008758    0.000054019   -0.000023742
     56        1          -0.000002251   -0.000035054   -0.000001370
     57        1           0.000011391   -0.000020362    0.000002775
     58        6          -0.000051481   -0.000072354   -0.000011893
     59        8          -0.000022203    0.000146153   -0.000026168
     60        7          -0.000063399   -0.000073812   -0.000062581
     61        1           0.000022591    0.000055966   -0.000021798
     62        1           0.000013455    0.000006780    0.000047123
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000289106 RMS     0.000062797

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000176070 RMS     0.000038087
 Search for a local minimum.
 Step number  14 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14
 DE= -4.84D-06 DEPred=-2.90D-06 R= 1.67D+00
 TightC=F SS=  1.41D+00  RLast= 3.42D-02 DXNew= 9.4962D-01 1.0250D-01
 Trust test= 1.67D+00 RLast= 3.42D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00077   0.00142   0.00205   0.00231   0.00231
     Eigenvalues ---    0.00240   0.00248   0.00390   0.00407   0.00687
     Eigenvalues ---    0.00788   0.00841   0.01400   0.01458   0.01598
     Eigenvalues ---    0.01715   0.01842   0.01866   0.01901   0.01987
     Eigenvalues ---    0.02027   0.02087   0.02167   0.02252   0.02279
     Eigenvalues ---    0.02309   0.02371   0.02435   0.02516   0.02592
     Eigenvalues ---    0.03073   0.03258   0.03402   0.03675   0.03909
     Eigenvalues ---    0.04020   0.04255   0.04331   0.04461   0.04628
     Eigenvalues ---    0.04716   0.04788   0.04973   0.05160   0.05301
     Eigenvalues ---    0.05318   0.05341   0.05381   0.05397   0.05405
     Eigenvalues ---    0.05487   0.05520   0.05535   0.05546   0.05637
     Eigenvalues ---    0.05900   0.06414   0.07121   0.08294   0.08525
     Eigenvalues ---    0.08662   0.08916   0.09137   0.09265   0.09538
     Eigenvalues ---    0.11055   0.11531   0.11639   0.12175   0.12359
     Eigenvalues ---    0.12399   0.12495   0.12780   0.12926   0.13035
     Eigenvalues ---    0.13685   0.14820   0.15130   0.15696   0.15978
     Eigenvalues ---    0.15982   0.15994   0.15996   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16006   0.16009   0.16021   0.16026
     Eigenvalues ---    0.16044   0.16178   0.16230   0.18353   0.19198
     Eigenvalues ---    0.19832   0.20885   0.21736   0.22011   0.22364
     Eigenvalues ---    0.22432   0.22763   0.22939   0.23223   0.23364
     Eigenvalues ---    0.23793   0.24713   0.24776   0.24960   0.25647
     Eigenvalues ---    0.26801   0.27299   0.27416   0.27584   0.28033
     Eigenvalues ---    0.28338   0.29985   0.30379   0.30895   0.31681
     Eigenvalues ---    0.32104   0.33731   0.33840   0.33886   0.33888
     Eigenvalues ---    0.33891   0.33907   0.33933   0.33935   0.33964
     Eigenvalues ---    0.33994   0.34039   0.34057   0.34081   0.34094
     Eigenvalues ---    0.34110   0.34113   0.34124   0.34128   0.34148
     Eigenvalues ---    0.34238   0.34293   0.34349   0.34451   0.35936
     Eigenvalues ---    0.36173   0.36255   0.36367   0.36799   0.38537
     Eigenvalues ---    0.39978   0.41333   0.42618   0.42888   0.44828
     Eigenvalues ---    0.45137   0.45451   0.45582   0.45652   0.46212
     Eigenvalues ---    0.48719   0.49696   0.50112   0.50747   0.54374
     Eigenvalues ---    0.54592   0.55718   0.71692   0.763201000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-1.13720255D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.80522   -0.27589   -0.81991    0.05379    0.23679
 Iteration  1 RMS(Cart)=  0.00523350 RMS(Int)=  0.00004388
 Iteration  2 RMS(Cart)=  0.00008027 RMS(Int)=  0.00000666
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000666
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00010   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00009   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00004   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129  -0.00001   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00004   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383  -0.00001   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00001   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00002   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00004   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00003   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00005   0.00000   0.00000   0.00000   6.94882
    R1        2.91774   0.00000  -0.00011   0.00004  -0.00006   2.91768
    R2        2.07057   0.00006   0.00007   0.00005   0.00012   2.07069
    R3        2.07144  -0.00006   0.00010  -0.00008   0.00001   2.07145
    R4        2.07522   0.00000   0.00003   0.00000   0.00003   2.07524
    R5        2.93839  -0.00005   0.00004  -0.00013  -0.00009   2.93830
    R6        2.07446   0.00000   0.00000   0.00000   0.00001   2.07447
    R7        2.07480  -0.00001  -0.00001   0.00000  -0.00002   2.07478
    R8        2.85785   0.00003   0.00005   0.00007   0.00012   2.85797
    R9        2.06747   0.00000  -0.00001  -0.00001  -0.00002   2.06745
   R10        2.07182   0.00002  -0.00001   0.00004   0.00003   2.07185
   R11        2.37994  -0.00008   0.00001  -0.00012  -0.00009   2.37985
   R12        2.57066   0.00005  -0.00005   0.00010   0.00006   2.57072
   R13        4.85492   0.00003   0.00806   0.00791   0.01596   4.87088
   R14        1.97321  -0.00017  -0.00088   0.00000  -0.00088   1.97232
   R15        2.93777   0.00002   0.00000   0.00002   0.00002   2.93779
   R16        2.07183   0.00000  -0.00001  -0.00001  -0.00001   2.07182
   R17        2.07051   0.00000   0.00002  -0.00001   0.00001   2.07052
   R18        2.07628   0.00000   0.00000   0.00001   0.00001   2.07629
   R19        2.84344   0.00003  -0.00005   0.00005   0.00000   2.84344
   R20        2.06943  -0.00001  -0.00003   0.00001  -0.00002   2.06940
   R21        2.07839  -0.00001   0.00002  -0.00003  -0.00001   2.07838
   R22        2.62170  -0.00001  -0.00002   0.00003   0.00001   2.62171
   R23        2.65444   0.00004   0.00001   0.00007   0.00008   2.65452
   R24        2.65894  -0.00006   0.00007  -0.00006   0.00000   2.65894
   R25        2.04275   0.00000   0.00003   0.00004   0.00007   2.04282
   R26        2.58190   0.00002  -0.00014  -0.00002  -0.00016   2.58174
   R27        1.91296  -0.00001  -0.00001   0.00000  -0.00001   1.91294
   R28        2.54117  -0.00007   0.00002   0.00001   0.00002   2.54119
   R29        2.03386   0.00002   0.00001   0.00001   0.00002   2.03388
   R30        3.81555   0.00005   0.00020  -0.00004   0.00015   3.81570
   R31        2.93444   0.00001   0.00023  -0.00003   0.00020   2.93464
   R32        2.07413  -0.00001  -0.00001  -0.00001  -0.00002   2.07410
   R33        2.07208   0.00000  -0.00003   0.00002  -0.00001   2.07207
   R34        2.07135   0.00001   0.00002  -0.00001   0.00001   2.07136
   R35        2.83685   0.00004   0.00004  -0.00001   0.00002   2.83687
   R36        2.07035   0.00004   0.00003   0.00000   0.00003   2.07038
   R37        2.07537  -0.00004  -0.00007   0.00000  -0.00007   2.07530
   R38        2.61732  -0.00002   0.00015   0.00001   0.00015   2.61746
   R39        2.65291   0.00004  -0.00021   0.00008  -0.00013   2.65278
   R40        2.64512   0.00007   0.00003   0.00000   0.00003   2.64515
   R41        2.03583   0.00001   0.00004  -0.00002   0.00002   2.03585
   R42        2.58922  -0.00001   0.00006  -0.00002   0.00005   2.58927
   R43        1.91459  -0.00001   0.00000   0.00001   0.00001   1.91460
   R44        2.53745  -0.00006   0.00000  -0.00004  -0.00004   2.53741
   R45        2.03752   0.00001   0.00000  -0.00001   0.00000   2.03752
   R46        3.74299   0.00004  -0.00013  -0.00001  -0.00014   3.74285
   R47        2.85099   0.00005   0.00109   0.00029   0.00137   2.85236
   R48        1.85671  -0.00003  -0.00011  -0.00005  -0.00016   1.85656
   R49        3.54431  -0.00009  -0.00041   0.00030  -0.00011   3.54420
   R50        3.93386  -0.00011   0.00126  -0.00046   0.00080   3.93466
   R51        2.07500   0.00000   0.00000  -0.00001   0.00000   2.07500
   R52        2.07509   0.00001   0.00001   0.00001   0.00002   2.07511
   R53        2.07159   0.00000   0.00000   0.00001   0.00001   2.07160
   R54        2.91467  -0.00005  -0.00011  -0.00003  -0.00014   2.91453
   R55        2.07555  -0.00010  -0.00013  -0.00007  -0.00020   2.07536
   R56        2.06959   0.00007  -0.00006   0.00004  -0.00002   2.06957
   R57        2.94640   0.00002   0.00040  -0.00019   0.00022   2.94662
   R58        2.07362   0.00003   0.00005   0.00002   0.00007   2.07369
   R59        2.06994   0.00001   0.00004   0.00001   0.00006   2.07000
   R60        2.86932  -0.00002  -0.00004  -0.00003  -0.00007   2.86926
   R61        2.42984   0.00006  -0.00010   0.00018   0.00008   2.42992
   R62        2.55085   0.00004   0.00013  -0.00010   0.00003   2.55088
   R63        1.92373   0.00004   0.00008   0.00008   0.00016   1.92390
   R64        1.91233  -0.00001  -0.00003   0.00000  -0.00003   1.91230
    A1        1.94780  -0.00003   0.00008  -0.00018  -0.00010   1.94770
    A2        1.93027  -0.00001   0.00006  -0.00006   0.00000   1.93027
    A3        1.92604   0.00004   0.00003   0.00012   0.00015   1.92619
    A4        1.89223   0.00002   0.00004   0.00010   0.00015   1.89238
    A5        1.88435  -0.00002  -0.00004  -0.00008  -0.00012   1.88423
    A6        1.88116   0.00000  -0.00018   0.00010  -0.00008   1.88108
    A7        1.96857  -0.00005   0.00007  -0.00017  -0.00010   1.96847
    A8        1.91541   0.00002  -0.00009   0.00017   0.00008   1.91550
    A9        1.92137   0.00001   0.00004  -0.00006  -0.00002   1.92134
   A10        1.88987   0.00001  -0.00008   0.00004  -0.00004   1.88983
   A11        1.89635   0.00003  -0.00003   0.00005   0.00002   1.89637
   A12        1.86934  -0.00001   0.00009  -0.00002   0.00007   1.86941
   A13        1.91021   0.00009   0.00014   0.00011   0.00025   1.91046
   A14        1.93269  -0.00003   0.00003  -0.00009  -0.00007   1.93262
   A15        1.91068  -0.00001  -0.00015   0.00009  -0.00006   1.91062
   A16        1.90939  -0.00003  -0.00006  -0.00010  -0.00015   1.90923
   A17        1.89855  -0.00004   0.00000   0.00004   0.00004   1.89859
   A18        1.90197   0.00001   0.00003  -0.00004  -0.00001   1.90196
   A19        2.15702   0.00003   0.00006   0.00007   0.00013   2.15715
   A20        2.00033  -0.00006  -0.00034   0.00003  -0.00032   2.00001
   A21        2.12358   0.00003   0.00028  -0.00007   0.00021   2.12379
   A22        1.74267   0.00003  -0.00141  -0.00077  -0.00221   1.74046
   A23        1.93534  -0.00008   0.00030   0.00031   0.00061   1.93595
   A24        1.93948  -0.00001   0.00001  -0.00001  -0.00001   1.93947
   A25        1.91877   0.00003   0.00006   0.00004   0.00010   1.91886
   A26        1.95518   0.00001  -0.00001   0.00007   0.00006   1.95524
   A27        1.88813  -0.00001   0.00000  -0.00003  -0.00003   1.88811
   A28        1.88815   0.00000  -0.00002   0.00005   0.00003   1.88818
   A29        1.87159  -0.00002  -0.00003  -0.00013  -0.00016   1.87143
   A30        1.97873  -0.00008  -0.00044  -0.00010  -0.00054   1.97818
   A31        1.91378   0.00000   0.00004  -0.00003   0.00002   1.91380
   A32        1.90756   0.00003   0.00006   0.00004   0.00009   1.90765
   A33        1.88371   0.00004   0.00022   0.00001   0.00022   1.88393
   A34        1.92016   0.00004   0.00015   0.00009   0.00024   1.92040
   A35        1.85579  -0.00002   0.00000   0.00000   0.00000   1.85579
   A36        2.31256   0.00009   0.00042   0.00009   0.00052   2.31308
   A37        2.13553  -0.00006  -0.00042  -0.00017  -0.00060   2.13493
   A38        1.83470  -0.00003  -0.00001   0.00007   0.00006   1.83475
   A39        1.90367   0.00001  -0.00006  -0.00009  -0.00015   1.90352
   A40        2.25238   0.00005   0.00005   0.00013   0.00019   2.25258
   A41        2.12690  -0.00006   0.00004  -0.00004  -0.00002   2.12688
   A42        1.90471   0.00000   0.00008  -0.00006   0.00002   1.90473
   A43        2.18679  -0.00001  -0.00002  -0.00003  -0.00005   2.18673
   A44        2.19164   0.00001  -0.00006   0.00009   0.00002   2.19167
   A45        1.91090  -0.00002  -0.00005  -0.00001  -0.00006   1.91084
   A46        2.16941   0.00004   0.00012   0.00001   0.00014   2.16954
   A47        2.20269  -0.00002  -0.00006  -0.00001  -0.00007   2.20261
   A48        1.87066   0.00004   0.00004   0.00009   0.00013   1.87080
   A49        2.20886  -0.00006  -0.00005   0.00030   0.00023   2.20909
   A50        2.16362   0.00003  -0.00038  -0.00046  -0.00081   2.16281
   A51        1.94401   0.00002  -0.00005   0.00005   0.00000   1.94401
   A52        1.93188   0.00000  -0.00022   0.00009  -0.00012   1.93176
   A53        1.92706  -0.00001   0.00000  -0.00008  -0.00009   1.92698
   A54        1.89247  -0.00001   0.00024  -0.00004   0.00020   1.89267
   A55        1.88161   0.00000   0.00002  -0.00001   0.00000   1.88161
   A56        1.88493   0.00000   0.00003  -0.00001   0.00002   1.88495
   A57        1.93666   0.00004  -0.00027  -0.00002  -0.00029   1.93637
   A58        1.91083  -0.00003  -0.00004  -0.00003  -0.00007   1.91076
   A59        1.91887  -0.00001  -0.00012   0.00003  -0.00009   1.91879
   A60        1.90516   0.00002   0.00008   0.00002   0.00010   1.90526
   A61        1.93013  -0.00003   0.00019   0.00000   0.00019   1.93032
   A62        1.86054   0.00001   0.00018  -0.00001   0.00017   1.86071
   A63        2.28791   0.00006  -0.00055   0.00028  -0.00028   2.28763
   A64        2.15456  -0.00006   0.00033  -0.00035  -0.00002   2.15454
   A65        1.83337  -0.00001   0.00002   0.00001   0.00004   1.83341
   A66        1.90634  -0.00002  -0.00013   0.00006  -0.00007   1.90627
   A67        2.26591  -0.00002  -0.00017   0.00007  -0.00010   2.26581
   A68        2.11088   0.00004   0.00030  -0.00013   0.00017   2.11104
   A69        1.90389   0.00000   0.00013  -0.00012   0.00001   1.90390
   A70        2.18817   0.00003   0.00010   0.00007   0.00017   2.18835
   A71        2.19080  -0.00003  -0.00022   0.00003  -0.00019   2.19062
   A72        1.90495   0.00001  -0.00015   0.00016   0.00001   1.90496
   A73        2.17383  -0.00002   0.00001  -0.00008  -0.00007   2.17376
   A74        2.20438   0.00001   0.00014  -0.00008   0.00006   2.20444
   A75        1.87608   0.00001   0.00013  -0.00011   0.00002   1.87611
   A76        2.15247  -0.00006   0.00059   0.00002   0.00061   2.15308
   A77        2.24693   0.00005  -0.00076  -0.00006  -0.00081   2.24612
   A78        1.69640   0.00016  -0.00015   0.00090   0.00073   1.69713
   A79        2.24784  -0.00004   0.00299   0.00004   0.00303   2.25088
   A80        2.01218  -0.00011  -0.00006  -0.00049  -0.00055   2.01163
   A81        1.89602  -0.00018  -0.00322  -0.00308  -0.00630   1.88972
   A82        1.69352   0.00000   0.00002  -0.00034  -0.00031   1.69321
   A83        1.82946   0.00005   0.00067   0.00056   0.00122   1.83069
   A84        2.06168  -0.00004  -0.00019  -0.00020  -0.00039   2.06129
   A85        2.60922  -0.00004  -0.00105   0.00002  -0.00103   2.60819
   A86        1.60738   0.00008   0.00106   0.00004   0.00109   1.60847
   A87        1.67511  -0.00007  -0.00060  -0.00027  -0.00086   1.67424
   A88        1.88114   0.00000   0.00001   0.00000   0.00000   1.88114
   A89        1.88121  -0.00001   0.00002  -0.00005  -0.00003   1.88118
   A90        1.94674   0.00000  -0.00017   0.00001  -0.00016   1.94659
   A91        1.88178   0.00000  -0.00004   0.00001  -0.00003   1.88175
   A92        1.94616  -0.00001   0.00008   0.00004   0.00012   1.94628
   A93        1.92419   0.00002   0.00010  -0.00001   0.00009   1.92429
   A94        1.91089   0.00004   0.00061   0.00004   0.00064   1.91154
   A95        1.91295   0.00004  -0.00035   0.00009  -0.00026   1.91269
   A96        1.99558  -0.00011  -0.00006   0.00010   0.00004   1.99562
   A97        1.86446  -0.00003   0.00032  -0.00008   0.00024   1.86470
   A98        1.88741   0.00003   0.00013  -0.00005   0.00008   1.88749
   A99        1.88791   0.00002  -0.00062  -0.00012  -0.00074   1.88718
   A100       1.92466  -0.00001  -0.00072   0.00013  -0.00058   1.92407
   A101       1.92422  -0.00003   0.00056  -0.00003   0.00053   1.92476
   A102       1.88900   0.00011  -0.00014  -0.00013  -0.00028   1.88872
   A103       1.89115   0.00001  -0.00016   0.00001  -0.00014   1.89101
   A104       1.93657  -0.00004   0.00001  -0.00002  -0.00001   1.93656
   A105       1.89826  -0.00003   0.00047   0.00003   0.00051   1.89877
   A106       2.09346  -0.00005  -0.00035  -0.00004  -0.00039   2.09307
   A107       2.07708   0.00003   0.00007   0.00007   0.00013   2.07722
   A108       2.11059   0.00003   0.00031  -0.00006   0.00024   2.11084
   A109       2.31952  -0.00006  -0.00214  -0.00051  -0.00267   2.31685
   A110       2.08282  -0.00003  -0.00029  -0.00015  -0.00044   2.08239
   A111       2.11710  -0.00003  -0.00021  -0.00011  -0.00032   2.11678
   A112       2.06470   0.00006   0.00037   0.00013   0.00051   2.06520
   A113       2.97830   0.00001   0.00045   0.00075   0.00118   2.97948
   A114       3.13900   0.00003  -0.00008   0.00131   0.00124   3.14024
    D1        1.07611   0.00001   0.00119   0.00048   0.00168   1.07779
    D2       -3.09839   0.00000   0.00108   0.00054   0.00162  -3.09677
    D3       -1.04509   0.00001   0.00115   0.00058   0.00174  -1.04335
    D4       -1.03194   0.00001   0.00104   0.00051   0.00155  -1.03039
    D5        1.07674   0.00000   0.00093   0.00056   0.00149   1.07823
    D6        3.13004   0.00001   0.00100   0.00060   0.00161   3.13165
    D7       -3.11185   0.00000   0.00121   0.00035   0.00156  -3.11029
    D8       -1.00317  -0.00001   0.00110   0.00040   0.00150  -1.00167
    D9        1.05014  -0.00001   0.00118   0.00044   0.00162   1.05175
   D10       -1.00576   0.00000  -0.00055   0.00110   0.00055  -1.00521
   D11        1.10058   0.00001  -0.00051   0.00099   0.00048   1.10106
   D12       -3.08517   0.00000  -0.00054   0.00093   0.00039  -3.08478
   D13       -3.12896   0.00000  -0.00043   0.00097   0.00054  -3.12842
   D14       -1.02262   0.00001  -0.00040   0.00086   0.00047  -1.02215
   D15        1.07482   0.00000  -0.00043   0.00081   0.00038   1.07520
   D16        1.12955  -0.00001  -0.00048   0.00094   0.00047   1.13001
   D17       -3.04730   0.00000  -0.00044   0.00084   0.00040  -3.04690
   D18       -0.94986  -0.00001  -0.00047   0.00078   0.00031  -0.94955
   D19       -1.15852   0.00000   0.00066  -0.00051   0.00015  -1.15838
   D20        1.91173  -0.00002   0.00062  -0.00004   0.00057   1.91229
   D21        3.00420  -0.00001   0.00057  -0.00040   0.00017   3.00437
   D22       -0.20873  -0.00002   0.00053   0.00006   0.00059  -0.20814
   D23        0.92836   0.00002   0.00056  -0.00031   0.00025   0.92861
   D24       -2.28457   0.00001   0.00052   0.00015   0.00067  -2.28391
   D25       -3.06223   0.00001   0.00007   0.00134   0.00139  -3.06083
   D26        0.15558   0.00003   0.00013   0.00084   0.00097   0.15655
   D27       -3.03397   0.00002   0.00169   0.00050   0.00219  -3.03178
   D28        0.03780   0.00001   0.00164   0.00096   0.00259   0.04039
   D29       -0.64382  -0.00002  -0.00527  -0.00328  -0.00854  -0.65235
   D30       -0.53008  -0.00007  -0.00658  -0.00380  -0.01040  -0.54048
   D31        1.69659  -0.00009  -0.00448  -0.00319  -0.00768   1.68891
   D32       -1.01093   0.00001  -0.00012   0.00057   0.00045  -1.01048
   D33        1.09554   0.00000  -0.00011   0.00049   0.00038   1.09592
   D34        3.12341   0.00000  -0.00005   0.00049   0.00044   3.12385
   D35       -3.10069   0.00001  -0.00016   0.00058   0.00042  -3.10027
   D36       -0.99423   0.00000  -0.00015   0.00050   0.00036  -0.99387
   D37        1.03365   0.00000  -0.00009   0.00051   0.00042   1.03406
   D38        1.10338   0.00001  -0.00015   0.00067   0.00052   1.10390
   D39       -3.07333   0.00000  -0.00014   0.00059   0.00045  -3.07288
   D40       -1.04546   0.00000  -0.00008   0.00060   0.00051  -1.04495
   D41        2.15569  -0.00001  -0.00030   0.00174   0.00144   2.15713
   D42       -0.95054   0.00000   0.00032   0.00212   0.00245  -0.94810
   D43        0.03231   0.00001  -0.00023   0.00184   0.00161   0.03392
   D44       -3.07392   0.00003   0.00040   0.00222   0.00262  -3.07131
   D45       -1.98560  -0.00001  -0.00043   0.00179   0.00136  -1.98424
   D46        1.19135   0.00001   0.00019   0.00217   0.00237   1.19372
   D47       -3.09542   0.00003   0.00095   0.00014   0.00109  -3.09434
   D48        0.06910   0.00001  -0.00038   0.00028  -0.00012   0.06898
   D49        0.01523   0.00001   0.00040  -0.00020   0.00019   0.01543
   D50       -3.10343   0.00000  -0.00094  -0.00006  -0.00101  -3.10444
   D51        3.10359  -0.00001  -0.00093   0.00008  -0.00085   3.10274
   D52       -0.02809  -0.00001  -0.00045  -0.00002  -0.00047  -0.02855
   D53       -0.01101   0.00000  -0.00046   0.00037  -0.00010  -0.01110
   D54        3.14051   0.00000   0.00002   0.00027   0.00029   3.14080
   D55       -0.01414  -0.00001  -0.00020  -0.00004  -0.00023  -0.01437
   D56        2.83421   0.00002  -0.00160  -0.00036  -0.00195   2.83226
   D57        3.10648   0.00000   0.00103  -0.00017   0.00088   3.10737
   D58       -0.32835   0.00004  -0.00038  -0.00049  -0.00084  -0.32919
   D59       -0.03651   0.00003   0.01846   0.01552   0.03399  -0.00252
   D60        0.00251  -0.00001   0.00036  -0.00041  -0.00005   0.00247
   D61       -3.11952   0.00000   0.00003  -0.00006  -0.00003  -3.11954
   D62        3.13415  -0.00001  -0.00012  -0.00031  -0.00043   3.13372
   D63        0.01212   0.00000  -0.00045   0.00004  -0.00041   0.01171
   D64        0.00702   0.00001  -0.00010   0.00028   0.00017   0.00719
   D65       -2.85082   0.00000   0.00118   0.00044   0.00162  -2.84920
   D66        3.12859   0.00000   0.00024  -0.00008   0.00015   3.12874
   D67        0.27074  -0.00001   0.00152   0.00007   0.00160   0.27235
   D68       -3.07428  -0.00005  -0.00316  -0.00143  -0.00457  -3.07885
   D69        0.44194  -0.00004  -0.00235  -0.00167  -0.00400   0.43794
   D70       -1.39556   0.00003  -0.00197  -0.00161  -0.00356  -1.39912
   D71       -0.27214  -0.00001  -0.00471  -0.00169  -0.00638  -0.27852
   D72       -3.03910   0.00000  -0.00390  -0.00194  -0.00581  -3.04491
   D73        1.40658   0.00007  -0.00351  -0.00187  -0.00536   1.40121
   D74       -1.05152   0.00001   0.00079  -0.00021   0.00057  -1.05095
   D75        3.12765  -0.00001   0.00089  -0.00021   0.00068   3.12834
   D76        1.08925   0.00000   0.00076  -0.00020   0.00056   1.08981
   D77        1.05540   0.00002   0.00091  -0.00017   0.00074   1.05614
   D78       -1.04861  -0.00001   0.00101  -0.00016   0.00085  -1.04776
   D79       -3.08701   0.00000   0.00088  -0.00015   0.00073  -3.08629
   D80       -3.14150   0.00001   0.00081  -0.00017   0.00063  -3.14087
   D81        1.03767  -0.00001   0.00091  -0.00017   0.00074   1.03842
   D82       -1.00073  -0.00001   0.00078  -0.00016   0.00062  -1.00011
   D83       -1.42831   0.00001   0.00489  -0.00280   0.00209  -1.42622
   D84        1.56297   0.00000   0.00284  -0.00333  -0.00049   1.56248
   D85        0.67905   0.00001   0.00472  -0.00283   0.00189   0.68094
   D86       -2.61285   0.00000   0.00267  -0.00336  -0.00069  -2.61354
   D87        2.72064   0.00001   0.00510  -0.00283   0.00227   2.72291
   D88       -0.57127   0.00000   0.00305  -0.00336  -0.00031  -0.57158
   D89        2.99687  -0.00001  -0.00172  -0.00001  -0.00173   2.99514
   D90       -0.15625  -0.00001  -0.00177  -0.00007  -0.00184  -0.15809
   D91       -0.01497   0.00000   0.00002   0.00048   0.00049  -0.01448
   D92        3.11509   0.00000  -0.00003   0.00042   0.00039   3.11548
   D93       -3.01562   0.00001   0.00164  -0.00011   0.00153  -3.01408
   D94        0.15178   0.00000   0.00138   0.00047   0.00185   0.15363
   D95        0.00884   0.00001  -0.00001  -0.00049  -0.00050   0.00834
   D96       -3.10695   0.00000  -0.00027   0.00009  -0.00018  -3.10713
   D97        0.01590  -0.00001  -0.00002  -0.00030  -0.00031   0.01559
   D98       -3.00306  -0.00001   0.00030   0.00087   0.00117  -3.00189
   D99       -3.11537  -0.00001   0.00003  -0.00024  -0.00022  -3.11558
   D100       0.14886  -0.00001   0.00035   0.00092   0.00127   0.15013
   D101       0.00079  -0.00001   0.00000   0.00033   0.00032   0.00111
   D102      -3.13444  -0.00002   0.00000   0.00000   0.00000  -3.13444
   D103       3.11653  -0.00001   0.00026  -0.00025   0.00001   3.11654
   D104      -0.01869  -0.00001   0.00027  -0.00058  -0.00032  -0.01901
   D105      -0.01010   0.00001   0.00001  -0.00002  -0.00001  -0.01011
   D106       3.00008   0.00001  -0.00019  -0.00127  -0.00146   2.99862
   D107       3.12499   0.00002   0.00001   0.00031   0.00032   3.12531
   D108      -0.14802   0.00001  -0.00020  -0.00093  -0.00113  -0.14915
   D109       1.55148  -0.00006   0.00244   0.00128   0.00371   1.55519
   D110      -2.36124   0.00000   0.00233   0.00199   0.00432  -2.35692
   D111      -0.51976  -0.00003   0.00246   0.00151   0.00397  -0.51578
   D112      -1.43998  -0.00006   0.00273   0.00271   0.00544  -1.43454
   D113       0.93049   0.00001   0.00262   0.00342   0.00604   0.93653
   D114       2.77197  -0.00003   0.00275   0.00295   0.00570   2.77767
   D115       0.50010   0.00002   0.00420   0.00167   0.00585   0.50595
   D116      -1.93103   0.00003   0.00039   0.00120   0.00158  -1.92946
   D117      -1.38883   0.00003   0.00170   0.00290   0.00461  -1.38422
   D118       2.55011  -0.00002   0.00199   0.00235   0.00435   2.55446
   D119       0.72647  -0.00002   0.00147   0.00274   0.00421   0.73068
   D120       0.77337   0.00011   0.00468   0.00384   0.00852   0.78190
   D121      -1.57087   0.00005   0.00496   0.00329   0.00826  -1.56261
   D122       2.88867   0.00005   0.00444   0.00368   0.00812   2.89680
   D123       1.94108  -0.00007   0.00345  -0.00098   0.00247   1.94355
   D124      -2.61218  -0.00003   0.00403  -0.00137   0.00267  -2.60951
   D125       0.01529  -0.00006   0.00308  -0.00141   0.00168   0.01697
   D126       3.09866   0.00001  -0.00082   0.00076  -0.00007   3.09859
   D127       1.05889   0.00000  -0.00136   0.00078  -0.00058   1.05831
   D128      -1.06392   0.00001  -0.00025   0.00079   0.00055  -1.06337
   D129      -1.08038   0.00001  -0.00087   0.00078  -0.00009  -1.08047
   D130      -3.12014  -0.00001  -0.00141   0.00080  -0.00061  -3.12075
   D131       1.04023   0.00000  -0.00030   0.00082   0.00052   1.04075
   D132       1.00930   0.00001  -0.00080   0.00081   0.00001   1.00932
   D133      -1.03046   0.00000  -0.00133   0.00083  -0.00050  -1.03096
   D134       3.12992   0.00001  -0.00022   0.00085   0.00062   3.13054
   D135       1.00725  -0.00001  -0.00099  -0.00139  -0.00238   1.00486
   D136      -1.08035   0.00001  -0.00070  -0.00147  -0.00218  -1.08253
   D137       3.12856   0.00000  -0.00151  -0.00142  -0.00293   3.12563
   D138       3.14073  -0.00001  -0.00016  -0.00131  -0.00147   3.13926
   D139       1.05313   0.00001   0.00013  -0.00139  -0.00126   1.05187
   D140      -1.02114   0.00000  -0.00068  -0.00134  -0.00202  -1.02316
   D141      -1.12926  -0.00001  -0.00004  -0.00148  -0.00153  -1.13078
   D142       3.06633   0.00001   0.00025  -0.00156  -0.00132   3.06501
   D143       0.99205   0.00000  -0.00056  -0.00151  -0.00207   0.98998
   D144       1.35118  -0.00002  -0.00473  -0.00002  -0.00474   1.34643
   D145      -1.72234  -0.00003  -0.00517   0.00060  -0.00457  -1.72691
   D146      -2.81806   0.00002  -0.00570   0.00005  -0.00565  -2.82371
   D147       0.39161   0.00000  -0.00615   0.00067  -0.00547   0.38614
   D148      -0.73948  -0.00002  -0.00559   0.00008  -0.00552  -0.74499
   D149       2.47019  -0.00004  -0.00604   0.00070  -0.00534   2.46485
   D150      -2.44698  -0.00014  -0.00255  -0.00013  -0.00267  -2.44965
   D151       0.62521  -0.00013  -0.00210  -0.00076  -0.00285   0.62236
   D152       2.93180  -0.00001  -0.00174  -0.00080  -0.00254   2.92926
   D153      -0.00042   0.00000  -0.00108  -0.00013  -0.00121  -0.00164
   D154      -0.14103  -0.00002  -0.00216  -0.00018  -0.00234  -0.14337
   D155      -3.07325  -0.00001  -0.00151   0.00050  -0.00101  -3.07426
         Item               Value     Threshold  Converged?
 Maximum Force            0.000175     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.021351     0.001800     NO 
 RMS     Displacement     0.005298     0.001200     NO 
 Predicted change in Energy=-3.435572D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.241909    0.320677    1.296222
      2          6           0       -5.219648    0.682969    0.157535
      3          6           0       -5.140308   -0.304195   -1.041158
      4          6           0       -3.725692   -0.335753   -1.575139
      5          8           0       -3.169760    0.646363   -2.134052
      6          8           0       -3.053451   -1.492579   -1.329278
      7          6           0       -1.446189    4.649902    1.937752
      8          6           0       -1.472321    4.354237    0.411738
      9          6           0       -0.511424    3.272991   -0.002572
     10          6           0       -0.684455    2.071616   -0.674511
     11          7           0        0.857464    3.325192    0.308292
     12          6           0        1.464430    2.190468   -0.150492
     13          7           0        0.552018    1.404194   -0.748491
     14          6           0        5.921848    0.893695    1.901319
     15          6           0        5.888870   -0.495357    1.207712
     16          6           0        4.794895   -0.556944    0.181526
     17          6           0        3.436967   -0.796612    0.312282
     18          7           0        4.972432   -0.189514   -1.161645
     19          6           0        3.757054   -0.202792   -1.794158
     20          7           0        2.807170   -0.561278   -0.915433
     21          1           0       -3.199654    0.358355    0.960101
     22          1           0       -4.447571   -0.687197    1.674998
     23          1           0       -4.353295    1.022681    2.133339
     24          1           0       -6.249377    0.680574    0.537977
     25          1           0       -5.012905    1.697220   -0.208524
     26          1           0       -5.434875   -1.311826   -0.733183
     27          1           0       -5.811302    0.035141   -1.839064
     28          1           0       -1.673703    3.748453    2.518817
     29          1           0       -2.193394    5.412660    2.183480
     30          1           0       -0.470218    5.032636    2.266681
     31          1           0       -2.479154    4.042958    0.114092
     32          1           0       -1.258727    5.280371   -0.141685
     33          1           0       -1.582248    1.660072   -1.114042
     34          1           0        1.316626    4.080099    0.802266
     35          1           0        2.510193    1.968890   -0.025307
     36          1           0        6.101641    1.698499    1.177012
     37          1           0        4.973085    1.093461    2.413407
     38          1           0        6.723692    0.929214    2.647812
     39          1           0        5.721504   -1.274987    1.959042
     40          1           0        6.863057   -0.707180    0.747126
     41          1           0        2.873402   -1.122422    1.170698
     42          1           0        5.860789    0.026578   -1.598251
     43          1           0        3.606962    0.034120   -2.835254
     44          8           0       -0.672695   -1.074567   -2.125725
     45          1           0       -2.055907   -1.414255   -1.626093
     46          1           0       -0.946661   -0.453292   -2.835769
     47         29           0        0.840120   -0.554223   -1.146866
     48          6           0       -2.508097   -2.022799    3.741546
     49          1           0       -3.067985   -2.959983    3.859506
     50          1           0       -1.753313   -1.980567    4.538004
     51          1           0       -3.207345   -1.193102    3.897767
     52          6           0       -1.862526   -1.921116    2.344551
     53          1           0       -1.349471   -0.955027    2.246773
     54          1           0       -2.643097   -1.944951    1.576737
     55          6           0       -0.835442   -3.050674    2.027441
     56          1           0       -1.313156   -4.034458    2.117634
     57          1           0        0.003693   -3.009112    2.730305
     58          6           0       -0.306921   -2.830504    0.621184
     59          8           0        0.573989   -1.919732    0.402270
     60          7           0       -0.832604   -3.546304   -0.395396
     61          1           0       -0.622261   -3.278216   -1.354758
     62          1           0       -1.567316   -4.223720   -0.236218
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1845979      0.1021401      0.0872945
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.3496185834 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19998 LenP2D=   75334.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000473    0.000040   -0.000069 Ang=  -0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97486931     A.U. after   17 cycles
            NFock= 17  Conv=0.35D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19998 LenP2D=   75334.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000021317   -0.000013502   -0.000054398
      3        6           0.000026911    0.000025081    0.000105812
      4        6           0.000022144    0.000131257   -0.000143862
      5        8          -0.000062478   -0.000131817    0.000161639
      6        8           0.000042311   -0.000087394    0.000044637
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000015053    0.000038999   -0.000015947
      9        6          -0.000029098    0.000002252   -0.000061282
     10        6           0.000048428   -0.000039811    0.000085644
     11        7           0.000023685    0.000027929    0.000031280
     12        6           0.000003442   -0.000032583   -0.000104713
     13        7          -0.000073953   -0.000016582    0.000224336
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000019819    0.000044781    0.000009431
     16        6          -0.000143512    0.000036841    0.000129524
     17        6           0.000035926    0.000005467    0.000009813
     18        7           0.000018546   -0.000047806   -0.000099848
     19        6           0.000021605   -0.000057102    0.000038751
     20        7           0.000075995    0.000081539   -0.000125717
     21        1           0.000022321    0.000022745   -0.000014751
     22        1           0.000009030    0.000046069   -0.000034378
     23        1           0.000023311    0.000003390   -0.000004307
     24        1          -0.000002263    0.000006551   -0.000008877
     25        1           0.000001684    0.000005049    0.000019237
     26        1           0.000001034   -0.000003729   -0.000006916
     27        1           0.000005535   -0.000011175   -0.000023943
     28        1          -0.000000273   -0.000000967   -0.000003954
     29        1           0.000007145   -0.000000553    0.000012677
     30        1          -0.000005343    0.000010246    0.000004517
     31        1          -0.000004527    0.000003290    0.000011584
     32        1          -0.000015334   -0.000010100    0.000004628
     33        1           0.000029299    0.000038390   -0.000093287
     34        1          -0.000015359    0.000000370   -0.000001865
     35        1           0.000005444   -0.000024972    0.000009131
     36        1          -0.000010194    0.000001464    0.000010332
     37        1          -0.000000694    0.000015132    0.000000397
     38        1           0.000004386   -0.000004617    0.000008395
     39        1           0.000029521   -0.000014389    0.000022152
     40        1          -0.000031421    0.000004042   -0.000018676
     41        1           0.000000165    0.000005880    0.000008712
     42        1          -0.000008829   -0.000013969   -0.000007139
     43        1           0.000000752    0.000031277    0.000001024
     44        8          -0.000179982    0.000004177    0.000028335
     45        1          -0.000093347    0.000045749    0.000056086
     46        1           0.000264618   -0.000042948   -0.000176861
     47       29           0.000046160   -0.000051892    0.000015166
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000001346    0.000002174    0.000007732
     50        1           0.000003217    0.000005183   -0.000007265
     51        1          -0.000007839   -0.000007292    0.000000190
     52        6           0.000084061    0.000011062    0.000070386
     53        1          -0.000037310   -0.000026103    0.000002372
     54        1          -0.000036650    0.000045240   -0.000046084
     55        6          -0.000063840    0.000013951    0.000009479
     56        1           0.000035051   -0.000034879   -0.000008722
     57        1           0.000004161    0.000013955   -0.000005568
     58        6          -0.000058988   -0.000122719    0.000065284
     59        8           0.000008356    0.000181680   -0.000158945
     60        7          -0.000042749    0.000003331    0.000000782
     61        1           0.000022351    0.000019330   -0.000030646
     62        1          -0.000002376    0.000001907    0.000020379
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000264618 RMS     0.000055958

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000168657 RMS     0.000032800
 Search for a local minimum.
 Step number  15 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
 DE= -4.79D-06 DEPred=-3.44D-06 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 5.19D-02 DXNew= 9.4962D-01 1.5582D-01
 Trust test= 1.39D+00 RLast= 5.19D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00071   0.00135   0.00186   0.00230   0.00231
     Eigenvalues ---    0.00237   0.00246   0.00385   0.00412   0.00714
     Eigenvalues ---    0.00789   0.00853   0.01370   0.01477   0.01603
     Eigenvalues ---    0.01705   0.01839   0.01866   0.01900   0.01981
     Eigenvalues ---    0.02028   0.02060   0.02167   0.02221   0.02270
     Eigenvalues ---    0.02281   0.02371   0.02391   0.02516   0.02714
     Eigenvalues ---    0.03031   0.03261   0.03400   0.03656   0.03947
     Eigenvalues ---    0.04021   0.04285   0.04364   0.04443   0.04634
     Eigenvalues ---    0.04720   0.04799   0.04978   0.05157   0.05299
     Eigenvalues ---    0.05316   0.05340   0.05380   0.05398   0.05406
     Eigenvalues ---    0.05487   0.05520   0.05534   0.05543   0.05653
     Eigenvalues ---    0.05897   0.06407   0.07181   0.08295   0.08528
     Eigenvalues ---    0.08669   0.08920   0.09145   0.09316   0.09527
     Eigenvalues ---    0.10785   0.11382   0.11677   0.12162   0.12352
     Eigenvalues ---    0.12423   0.12500   0.12792   0.12910   0.13157
     Eigenvalues ---    0.13655   0.14888   0.15194   0.15741   0.15946
     Eigenvalues ---    0.15986   0.15993   0.15996   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16007   0.16011   0.16019   0.16031
     Eigenvalues ---    0.16055   0.16159   0.16217   0.18515   0.19209
     Eigenvalues ---    0.19883   0.20864   0.21681   0.21987   0.22313
     Eigenvalues ---    0.22460   0.22814   0.22920   0.23222   0.23417
     Eigenvalues ---    0.23799   0.24527   0.24794   0.25298   0.25951
     Eigenvalues ---    0.26880   0.27205   0.27309   0.27599   0.28101
     Eigenvalues ---    0.28346   0.28990   0.30289   0.30852   0.31666
     Eigenvalues ---    0.32036   0.33728   0.33839   0.33882   0.33889
     Eigenvalues ---    0.33892   0.33909   0.33933   0.33935   0.33964
     Eigenvalues ---    0.33994   0.34036   0.34056   0.34080   0.34095
     Eigenvalues ---    0.34110   0.34123   0.34128   0.34148   0.34175
     Eigenvalues ---    0.34257   0.34288   0.34348   0.34458   0.35106
     Eigenvalues ---    0.35962   0.36208   0.36353   0.36476   0.38579
     Eigenvalues ---    0.39809   0.40718   0.42600   0.42777   0.44811
     Eigenvalues ---    0.45116   0.45450   0.45581   0.45649   0.45922
     Eigenvalues ---    0.48639   0.49696   0.50116   0.50726   0.54321
     Eigenvalues ---    0.54438   0.55419   0.71922   0.763041000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-8.72318272D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.33221    0.07147   -0.54530   -0.04744    0.18906
 Iteration  1 RMS(Cart)=  0.00362018 RMS(Int)=  0.00002381
 Iteration  2 RMS(Cart)=  0.00004040 RMS(Int)=  0.00000350
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000350
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00006   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00008   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00007   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00001   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00001   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383  -0.00003   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00003   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00002   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00002   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00002   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00003   0.00000   0.00000   0.00000   6.94882
    R1        2.91768   0.00001  -0.00008   0.00008   0.00001   2.91769
    R2        2.07069   0.00003   0.00011   0.00001   0.00012   2.07080
    R3        2.07145  -0.00006  -0.00003  -0.00005  -0.00007   2.07138
    R4        2.07524   0.00000   0.00001  -0.00001   0.00001   2.07525
    R5        2.93830  -0.00003  -0.00010   0.00000  -0.00011   2.93819
    R6        2.07447   0.00000   0.00001  -0.00001   0.00000   2.07447
    R7        2.07478   0.00000  -0.00001   0.00001   0.00000   2.07478
    R8        2.85797   0.00001   0.00006  -0.00001   0.00005   2.85802
    R9        2.06745   0.00000   0.00000   0.00000   0.00000   2.06745
   R10        2.07185   0.00001   0.00002   0.00001   0.00003   2.07188
   R11        2.37985  -0.00010  -0.00005  -0.00012  -0.00015   2.37970
   R12        2.57072   0.00003   0.00006   0.00002   0.00008   2.57081
   R13        4.87088   0.00006   0.00464   0.00918   0.01381   4.88469
   R14        1.97232  -0.00006  -0.00053  -0.00011  -0.00064   1.97169
   R15        2.93779   0.00001   0.00005  -0.00001   0.00005   2.93784
   R16        2.07182   0.00000  -0.00001   0.00000  -0.00001   2.07182
   R17        2.07052   0.00000   0.00001   0.00000   0.00000   2.07052
   R18        2.07629   0.00000   0.00000   0.00001   0.00001   2.07630
   R19        2.84344   0.00003   0.00003   0.00005   0.00008   2.84352
   R20        2.06940   0.00000  -0.00002   0.00001  -0.00001   2.06939
   R21        2.07838  -0.00001  -0.00001  -0.00002  -0.00003   2.07834
   R22        2.62171   0.00000   0.00000  -0.00001  -0.00001   2.62171
   R23        2.65452   0.00003   0.00006   0.00004   0.00010   2.65462
   R24        2.65894  -0.00006  -0.00002  -0.00005  -0.00007   2.65887
   R25        2.04282   0.00000   0.00001   0.00003   0.00004   2.04286
   R26        2.58174   0.00005  -0.00005   0.00002  -0.00003   2.58170
   R27        1.91294  -0.00001  -0.00001  -0.00001  -0.00002   1.91292
   R28        2.54119  -0.00005  -0.00004   0.00001  -0.00003   2.54116
   R29        2.03388   0.00001   0.00002   0.00000   0.00002   2.03391
   R30        3.81570  -0.00001   0.00022  -0.00001   0.00021   3.81591
   R31        2.93464  -0.00001   0.00012  -0.00005   0.00007   2.93471
   R32        2.07410  -0.00001  -0.00002   0.00000  -0.00002   2.07408
   R33        2.07207   0.00000  -0.00001   0.00001   0.00000   2.07207
   R34        2.07136   0.00001   0.00001   0.00000   0.00002   2.07138
   R35        2.83687   0.00004   0.00002   0.00002   0.00004   2.83692
   R36        2.07038   0.00002   0.00004   0.00000   0.00004   2.07042
   R37        2.07530  -0.00002  -0.00007   0.00000  -0.00007   2.07524
   R38        2.61746  -0.00005   0.00005  -0.00007  -0.00001   2.61745
   R39        2.65278   0.00008  -0.00005   0.00012   0.00007   2.65285
   R40        2.64515   0.00005   0.00007   0.00006   0.00013   2.64528
   R41        2.03585   0.00000   0.00002   0.00000   0.00002   2.03587
   R42        2.58927  -0.00004   0.00002  -0.00006  -0.00003   2.58923
   R43        1.91460  -0.00001   0.00000  -0.00001  -0.00001   1.91459
   R44        2.53741  -0.00004  -0.00006  -0.00002  -0.00008   2.53733
   R45        2.03752   0.00001   0.00001   0.00001   0.00001   2.03753
   R46        3.74285   0.00004   0.00003   0.00007   0.00010   3.74295
   R47        2.85236   0.00005   0.00079   0.00027   0.00106   2.85341
   R48        1.85656  -0.00001  -0.00009  -0.00003  -0.00012   1.85644
   R49        3.54420   0.00002  -0.00022   0.00042   0.00020   3.54440
   R50        3.93466  -0.00013   0.00016  -0.00043  -0.00027   3.93438
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07511   0.00000   0.00001  -0.00001   0.00001   2.07512
   R53        2.07160   0.00000   0.00001   0.00000   0.00001   2.07161
   R54        2.91453  -0.00003  -0.00012  -0.00003  -0.00016   2.91437
   R55        2.07536  -0.00004  -0.00015  -0.00002  -0.00016   2.07520
   R56        2.06957   0.00006  -0.00003   0.00007   0.00004   2.06961
   R57        2.94662  -0.00001   0.00015  -0.00002   0.00013   2.94675
   R58        2.07369   0.00001   0.00005   0.00001   0.00006   2.07375
   R59        2.07000   0.00000   0.00006  -0.00001   0.00005   2.07005
   R60        2.86926   0.00000  -0.00005   0.00001  -0.00004   2.86921
   R61        2.42992   0.00013   0.00000   0.00016   0.00016   2.43008
   R62        2.55088   0.00000   0.00006  -0.00007  -0.00001   2.55087
   R63        1.92390   0.00004   0.00008   0.00009   0.00017   1.92406
   R64        1.91230   0.00000  -0.00002   0.00001  -0.00001   1.91228
    A1        1.94770  -0.00002  -0.00004  -0.00013  -0.00018   1.94753
    A2        1.93027  -0.00001  -0.00003  -0.00003  -0.00005   1.93022
    A3        1.92619   0.00002   0.00010   0.00009   0.00019   1.92637
    A4        1.89238   0.00002   0.00014   0.00005   0.00019   1.89257
    A5        1.88423  -0.00001  -0.00011  -0.00007  -0.00018   1.88405
    A6        1.88108   0.00001  -0.00006   0.00010   0.00004   1.88111
    A7        1.96847  -0.00003  -0.00011  -0.00006  -0.00017   1.96830
    A8        1.91550   0.00001   0.00005   0.00000   0.00005   1.91554
    A9        1.92134   0.00000  -0.00001   0.00000  -0.00002   1.92133
   A10        1.88983   0.00000  -0.00004  -0.00003  -0.00007   1.88976
   A11        1.89637   0.00003   0.00007   0.00014   0.00021   1.89658
   A12        1.86941  -0.00001   0.00005  -0.00004   0.00001   1.86942
   A13        1.91046   0.00008   0.00022   0.00009   0.00030   1.91076
   A14        1.93262  -0.00002  -0.00001  -0.00004  -0.00004   1.93257
   A15        1.91062   0.00000  -0.00004   0.00013   0.00009   1.91071
   A16        1.90923  -0.00002  -0.00009  -0.00004  -0.00013   1.90911
   A17        1.89859  -0.00004  -0.00006  -0.00010  -0.00016   1.89843
   A18        1.90196   0.00001  -0.00003  -0.00004  -0.00007   1.90190
   A19        2.15715   0.00003   0.00007   0.00010   0.00017   2.15733
   A20        2.00001  -0.00003  -0.00020  -0.00005  -0.00026   1.99975
   A21        2.12379   0.00000   0.00013  -0.00009   0.00004   2.12383
   A22        1.74046   0.00007  -0.00063  -0.00071  -0.00135   1.73911
   A23        1.93595  -0.00009   0.00005  -0.00016  -0.00012   1.93583
   A24        1.93947  -0.00001  -0.00002   0.00000  -0.00003   1.93945
   A25        1.91886   0.00002   0.00009   0.00002   0.00011   1.91897
   A26        1.95524   0.00001   0.00002   0.00004   0.00007   1.95531
   A27        1.88811   0.00000  -0.00002  -0.00001  -0.00003   1.88808
   A28        1.88818   0.00000   0.00001   0.00004   0.00005   1.88822
   A29        1.87143  -0.00001  -0.00009  -0.00009  -0.00018   1.87125
   A30        1.97818  -0.00002  -0.00034   0.00002  -0.00031   1.97787
   A31        1.91380  -0.00001  -0.00007  -0.00006  -0.00013   1.91367
   A32        1.90765   0.00001   0.00010   0.00004   0.00013   1.90778
   A33        1.88393   0.00001   0.00013  -0.00003   0.00010   1.88403
   A34        1.92040   0.00001   0.00022   0.00003   0.00025   1.92065
   A35        1.85579   0.00000  -0.00002  -0.00001  -0.00003   1.85576
   A36        2.31308   0.00003   0.00036  -0.00001   0.00035   2.31343
   A37        2.13493   0.00000  -0.00035   0.00002  -0.00033   2.13459
   A38        1.83475  -0.00003  -0.00003  -0.00001  -0.00004   1.83472
   A39        1.90352   0.00003  -0.00003   0.00000  -0.00003   1.90349
   A40        2.25258   0.00004   0.00012   0.00007   0.00019   2.25277
   A41        2.12688  -0.00006  -0.00009  -0.00006  -0.00015   2.12673
   A42        1.90473  -0.00001   0.00003   0.00000   0.00003   1.90476
   A43        2.18673  -0.00001  -0.00005  -0.00005  -0.00010   2.18664
   A44        2.19167   0.00002   0.00002   0.00005   0.00007   2.19174
   A45        1.91084  -0.00001  -0.00004  -0.00003  -0.00007   1.91077
   A46        2.16954   0.00002   0.00014   0.00000   0.00014   2.16969
   A47        2.20261  -0.00001  -0.00011   0.00003  -0.00007   2.20254
   A48        1.87080   0.00002   0.00006   0.00003   0.00010   1.87090
   A49        2.20909  -0.00004   0.00006   0.00026   0.00031   2.20940
   A50        2.16281   0.00002  -0.00009  -0.00036  -0.00043   2.16238
   A51        1.94401   0.00001   0.00003   0.00005   0.00009   1.94409
   A52        1.93176   0.00002  -0.00011   0.00007  -0.00004   1.93172
   A53        1.92698  -0.00001  -0.00005  -0.00002  -0.00007   1.92690
   A54        1.89267  -0.00002   0.00011  -0.00006   0.00005   1.89272
   A55        1.88161   0.00000   0.00001  -0.00002  -0.00001   1.88160
   A56        1.88495   0.00000   0.00001  -0.00003  -0.00002   1.88493
   A57        1.93637   0.00006  -0.00010   0.00014   0.00004   1.93641
   A58        1.91076  -0.00002  -0.00005   0.00002  -0.00004   1.91072
   A59        1.91879  -0.00001  -0.00007  -0.00001  -0.00008   1.91871
   A60        1.90526   0.00001   0.00010   0.00004   0.00014   1.90540
   A61        1.93032  -0.00005   0.00003  -0.00015  -0.00012   1.93021
   A62        1.86071   0.00000   0.00010  -0.00004   0.00006   1.86076
   A63        2.28763   0.00011  -0.00014   0.00037   0.00022   2.28785
   A64        2.15454  -0.00009   0.00000  -0.00025  -0.00025   2.15430
   A65        1.83341  -0.00002   0.00003  -0.00002   0.00000   1.83341
   A66        1.90627  -0.00001  -0.00007  -0.00001  -0.00008   1.90619
   A67        2.26581   0.00000  -0.00018   0.00011  -0.00007   2.26575
   A68        2.11104   0.00001   0.00025  -0.00010   0.00015   2.11120
   A69        1.90390   0.00001   0.00002   0.00001   0.00003   1.90393
   A70        2.18835   0.00000   0.00015  -0.00001   0.00014   2.18849
   A71        2.19062  -0.00001  -0.00016   0.00001  -0.00016   2.19046
   A72        1.90496   0.00000  -0.00002  -0.00001  -0.00003   1.90494
   A73        2.17376   0.00000  -0.00006   0.00001  -0.00005   2.17371
   A74        2.20444   0.00001   0.00008   0.00000   0.00008   2.20452
   A75        1.87611   0.00001   0.00005   0.00002   0.00007   1.87617
   A76        2.15308  -0.00009   0.00007  -0.00006   0.00001   2.15309
   A77        2.24612   0.00007  -0.00012  -0.00005  -0.00017   2.24595
   A78        1.69713   0.00013   0.00030   0.00072   0.00101   1.69814
   A79        2.25088  -0.00007   0.00149  -0.00013   0.00136   2.25224
   A80        2.01163  -0.00007   0.00001  -0.00037  -0.00036   2.01126
   A81        1.88972  -0.00017  -0.00250  -0.00304  -0.00555   1.88417
   A82        1.69321  -0.00003   0.00000  -0.00023  -0.00022   1.69299
   A83        1.83069   0.00007   0.00073   0.00052   0.00124   1.83193
   A84        2.06129  -0.00006  -0.00023  -0.00047  -0.00070   2.06058
   A85        2.60819  -0.00002  -0.00059  -0.00005  -0.00064   2.60755
   A86        1.60847   0.00005   0.00059   0.00003   0.00062   1.60909
   A87        1.67424  -0.00005  -0.00072  -0.00015  -0.00086   1.67338
   A88        1.88114   0.00000  -0.00001   0.00001  -0.00001   1.88113
   A89        1.88118  -0.00001  -0.00004   0.00000  -0.00005   1.88114
   A90        1.94659   0.00001  -0.00009   0.00002  -0.00007   1.94652
   A91        1.88175   0.00000  -0.00003   0.00002  -0.00001   1.88174
   A92        1.94628  -0.00001   0.00005  -0.00001   0.00004   1.94632
   A93        1.92429   0.00001   0.00012  -0.00003   0.00009   1.92437
   A94        1.91154   0.00001   0.00050  -0.00010   0.00039   1.91193
   A95        1.91269   0.00002  -0.00020   0.00001  -0.00020   1.91249
   A96        1.99562  -0.00006   0.00004   0.00001   0.00006   1.99568
   A97        1.86470  -0.00002   0.00014  -0.00011   0.00002   1.86473
   A98        1.88749   0.00003   0.00013   0.00001   0.00013   1.88762
   A99        1.88718   0.00003  -0.00059   0.00018  -0.00042   1.88676
   A100       1.92407   0.00002  -0.00032   0.00020  -0.00013   1.92395
   A101       1.92476  -0.00003   0.00037  -0.00006   0.00031   1.92507
   A102       1.88872   0.00007  -0.00011  -0.00003  -0.00015   1.88857
   A103       1.89101   0.00000  -0.00016  -0.00002  -0.00018   1.89082
   A104       1.93656  -0.00005  -0.00005  -0.00003  -0.00008   1.93647
   A105       1.89877  -0.00002   0.00030  -0.00006   0.00024   1.89901
   A106       2.09307   0.00002  -0.00035   0.00001  -0.00034   2.09274
   A107       2.07722  -0.00001   0.00014   0.00007   0.00020   2.07742
   A108       2.11084  -0.00001   0.00020  -0.00003   0.00017   2.11100
   A109       2.31685   0.00007  -0.00091  -0.00023  -0.00115   2.31570
   A110       2.08239  -0.00001  -0.00028  -0.00008  -0.00036   2.08202
   A111       2.11678  -0.00002  -0.00023   0.00002  -0.00021   2.11657
   A112       2.06520   0.00002   0.00038   0.00008   0.00045   2.06565
   A113       2.97948   0.00004  -0.00003   0.00220   0.00215   2.98163
   A114       3.14024   0.00001  -0.00002   0.00004   0.00001   3.14025
    D1        1.07779   0.00001   0.00100   0.00070   0.00170   1.07949
    D2       -3.09677   0.00000   0.00091   0.00061   0.00152  -3.09525
    D3       -1.04335   0.00000   0.00099   0.00056   0.00155  -1.04180
    D4       -1.03039   0.00002   0.00086   0.00074   0.00161  -1.02879
    D5        1.07823   0.00001   0.00077   0.00066   0.00143   1.07966
    D6        3.13165   0.00000   0.00085   0.00061   0.00146   3.13311
    D7       -3.11029   0.00000   0.00089   0.00058   0.00148  -3.10881
    D8       -1.00167  -0.00001   0.00080   0.00050   0.00130  -1.00036
    D9        1.05175  -0.00001   0.00089   0.00045   0.00133   1.05308
   D10       -1.00521  -0.00001  -0.00043  -0.00040  -0.00083  -1.00605
   D11        1.10106   0.00000  -0.00040  -0.00042  -0.00082   1.10024
   D12       -3.08478   0.00000  -0.00046  -0.00041  -0.00088  -3.08565
   D13       -3.12842  -0.00001  -0.00040  -0.00034  -0.00073  -3.12916
   D14       -1.02215   0.00000  -0.00037  -0.00035  -0.00072  -1.02287
   D15        1.07520   0.00000  -0.00043  -0.00034  -0.00077   1.07442
   D16        1.13001  -0.00001  -0.00047  -0.00035  -0.00082   1.12920
   D17       -3.04690   0.00000  -0.00044  -0.00036  -0.00081  -3.04770
   D18       -0.94955  -0.00001  -0.00050  -0.00036  -0.00086  -0.95041
   D19       -1.15838   0.00000   0.00026  -0.00013   0.00013  -1.15825
   D20        1.91229  -0.00002   0.00032  -0.00081  -0.00050   1.91180
   D21        3.00437  -0.00001   0.00019  -0.00011   0.00007   3.00445
   D22       -0.20814  -0.00003   0.00025  -0.00080  -0.00055  -0.20869
   D23        0.92861   0.00002   0.00031   0.00002   0.00032   0.92893
   D24       -2.28391   0.00001   0.00037  -0.00067  -0.00030  -2.28421
   D25       -3.06083   0.00002   0.00022   0.00027   0.00048  -3.06035
   D26        0.15655   0.00004   0.00016   0.00100   0.00116   0.15771
   D27       -3.03178  -0.00001   0.00107   0.00004   0.00111  -3.03068
   D28        0.04039  -0.00002   0.00113  -0.00063   0.00050   0.04089
   D29       -0.65235   0.00000  -0.00368  -0.00172  -0.00540  -0.65775
   D30       -0.54048  -0.00004  -0.00462  -0.00213  -0.00676  -0.54723
   D31        1.68891  -0.00004  -0.00317  -0.00122  -0.00440   1.68451
   D32       -1.01048   0.00001   0.00035   0.00040   0.00076  -1.00973
   D33        1.09592   0.00000   0.00024   0.00034   0.00058   1.09650
   D34        3.12385   0.00000   0.00024   0.00032   0.00055   3.12441
   D35       -3.10027   0.00001   0.00033   0.00041   0.00074  -3.09953
   D36       -0.99387   0.00000   0.00021   0.00035   0.00056  -0.99331
   D37        1.03406   0.00000   0.00021   0.00032   0.00053   1.03460
   D38        1.10390   0.00001   0.00036   0.00048   0.00084   1.10475
   D39       -3.07288   0.00000   0.00025   0.00042   0.00067  -3.07221
   D40       -1.04495   0.00000   0.00025   0.00040   0.00064  -1.04431
   D41        2.15713  -0.00001  -0.00033   0.00130   0.00097   2.15810
   D42       -0.94810   0.00000   0.00062   0.00108   0.00170  -0.94639
   D43        0.03392   0.00000  -0.00012   0.00138   0.00126   0.03519
   D44       -3.07131   0.00002   0.00084   0.00116   0.00200  -3.06931
   D45       -1.98424  -0.00001  -0.00028   0.00139   0.00110  -1.98313
   D46        1.19372   0.00001   0.00067   0.00117   0.00184   1.19556
   D47       -3.09434   0.00001   0.00074   0.00024   0.00098  -3.09336
   D48        0.06898   0.00000   0.00047  -0.00008   0.00038   0.06936
   D49        0.01543   0.00000  -0.00010   0.00043   0.00033   0.01576
   D50       -3.10444  -0.00001  -0.00037   0.00011  -0.00028  -3.10472
   D51        3.10274  -0.00001  -0.00055  -0.00029  -0.00085   3.10189
   D52       -0.02855   0.00000  -0.00044   0.00007  -0.00037  -0.02892
   D53       -0.01110   0.00000   0.00017  -0.00046  -0.00029  -0.01139
   D54        3.14080   0.00001   0.00027  -0.00009   0.00018   3.14098
   D55       -0.01437   0.00000   0.00000  -0.00025  -0.00025  -0.01462
   D56        2.83226   0.00003   0.00016  -0.00056  -0.00039   2.83187
   D57        3.10737   0.00001   0.00025   0.00005   0.00031   3.10767
   D58       -0.32919   0.00004   0.00041  -0.00026   0.00017  -0.32902
   D59       -0.00252   0.00003   0.01274   0.01544   0.02818   0.02566
   D60        0.00247   0.00000  -0.00017   0.00032   0.00015   0.00262
   D61       -3.11954   0.00000  -0.00015   0.00037   0.00022  -3.11933
   D62        3.13372   0.00000  -0.00028  -0.00005  -0.00033   3.13339
   D63        0.01171   0.00000  -0.00026   0.00000  -0.00026   0.01145
   D64        0.00719   0.00000   0.00011  -0.00004   0.00006   0.00725
   D65       -2.84920  -0.00002  -0.00008   0.00012   0.00004  -2.84916
   D66        3.12874  -0.00001   0.00009  -0.00010  -0.00001   3.12873
   D67        0.27235  -0.00002  -0.00010   0.00007  -0.00003   0.27232
   D68       -3.07885   0.00000  -0.00227  -0.00114  -0.00340  -3.08225
   D69        0.43794  -0.00001  -0.00214  -0.00136  -0.00350   0.43444
   D70       -1.39912   0.00004  -0.00163  -0.00131  -0.00294  -1.40206
   D71       -0.27852   0.00003  -0.00205  -0.00141  -0.00345  -0.28197
   D72       -3.04491   0.00002  -0.00192  -0.00163  -0.00354  -3.04846
   D73        1.40121   0.00007  -0.00141  -0.00158  -0.00298   1.39823
   D74       -1.05095   0.00002   0.00051  -0.00007   0.00044  -1.05051
   D75        3.12834  -0.00002   0.00048  -0.00022   0.00026   3.12860
   D76        1.08981   0.00000   0.00043  -0.00017   0.00026   1.09007
   D77        1.05614   0.00002   0.00060  -0.00006   0.00054   1.05668
   D78       -1.04776  -0.00002   0.00057  -0.00022   0.00036  -1.04740
   D79       -3.08629  -0.00001   0.00052  -0.00017   0.00036  -3.08593
   D80       -3.14087   0.00002   0.00051  -0.00007   0.00044  -3.14042
   D81        1.03842  -0.00002   0.00049  -0.00022   0.00026   1.03868
   D82       -1.00011  -0.00001   0.00044  -0.00017   0.00027  -0.99984
   D83       -1.42622  -0.00002   0.00133  -0.00246  -0.00113  -1.42735
   D84        1.56248   0.00000   0.00017  -0.00150  -0.00132   1.56116
   D85        0.68094   0.00000   0.00126  -0.00232  -0.00106   0.67988
   D86       -2.61354   0.00002   0.00011  -0.00136  -0.00125  -2.61480
   D87        2.72291  -0.00002   0.00146  -0.00244  -0.00098   2.72193
   D88       -0.57158   0.00000   0.00031  -0.00148  -0.00117  -0.57275
   D89        2.99514  -0.00001  -0.00112   0.00003  -0.00108   2.99406
   D90       -0.15809   0.00000  -0.00123   0.00055  -0.00068  -0.15876
   D91       -0.01448  -0.00002  -0.00012  -0.00077  -0.00089  -0.01537
   D92        3.11548  -0.00001  -0.00023  -0.00026  -0.00049   3.11499
   D93       -3.01408   0.00000   0.00117   0.00016   0.00133  -3.01276
   D94        0.15363  -0.00001   0.00095  -0.00011   0.00084   0.15447
   D95        0.00834   0.00003   0.00025   0.00095   0.00120   0.00954
   D96       -3.10713   0.00001   0.00003   0.00068   0.00071  -3.10642
   D97        0.01559   0.00000  -0.00006   0.00033   0.00027   0.01586
   D98       -3.00189  -0.00001  -0.00006   0.00106   0.00099  -3.00090
   D99       -3.11558  -0.00001   0.00005  -0.00014  -0.00009  -3.11567
   D100       0.15013  -0.00001   0.00004   0.00059   0.00063   0.15076
   D101       0.00111  -0.00003  -0.00029  -0.00078  -0.00108   0.00003
   D102      -3.13444  -0.00003  -0.00032  -0.00056  -0.00088  -3.13532
   D103       3.11654  -0.00002  -0.00007  -0.00051  -0.00058   3.11596
   D104      -0.01901  -0.00001  -0.00010  -0.00029  -0.00039  -0.01939
   D105      -0.01011   0.00002   0.00021   0.00028   0.00050  -0.00961
   D106       2.99862   0.00001   0.00025  -0.00050  -0.00025   2.99837
   D107       3.12531   0.00001   0.00024   0.00006   0.00030   3.12561
   D108      -0.14915   0.00000   0.00027  -0.00073  -0.00045  -0.14960
   D109       1.55519  -0.00009   0.00005   0.00083   0.00088   1.55608
   D110      -2.35692  -0.00001   0.00091   0.00159   0.00250  -2.35443
   D111      -0.51578  -0.00003   0.00019   0.00133   0.00152  -0.51426
   D112      -1.43454  -0.00009   0.00002   0.00172   0.00174  -1.43280
   D113       0.93653  -0.00001   0.00088   0.00248   0.00336   0.93988
   D114       2.77767  -0.00003   0.00016   0.00221   0.00238   2.78005
   D115       0.50595  -0.00001   0.00301   0.00045   0.00345   0.50939
   D116      -1.92946   0.00002   0.00077   0.00026   0.00102  -1.92844
   D117      -1.38422   0.00004   0.00159   0.00284   0.00443  -1.37978
   D118       2.55446  -0.00001   0.00089   0.00220   0.00310   2.55756
   D119       0.73068  -0.00002   0.00128   0.00242   0.00371   0.73439
   D120       0.78190   0.00009   0.00376   0.00345   0.00721   0.78910
   D121      -1.56261   0.00003   0.00305   0.00281   0.00587  -1.55674
   D122       2.89680   0.00002   0.00345   0.00303   0.00648   2.90328
   D123       1.94355  -0.00002   0.00181  -0.00084   0.00097   1.94452
   D124      -2.60951  -0.00003   0.00210  -0.00114   0.00097  -2.60854
   D125       0.01697  -0.00005   0.00146  -0.00122   0.00025   0.01722
   D126       3.09859   0.00000   0.00008   0.00052   0.00060   3.09919
   D127       1.05831   0.00001  -0.00026   0.00071   0.00045   1.05877
   D128      -1.06337   0.00000   0.00064   0.00046   0.00110  -1.06227
   D129      -1.08047   0.00000   0.00004   0.00053   0.00057  -1.07990
   D130      -3.12075   0.00001  -0.00029   0.00072   0.00043  -3.12032
   D131       1.04075   0.00000   0.00060   0.00047   0.00108   1.04183
   D132       1.00932   0.00000   0.00011   0.00053   0.00064   1.00996
   D133      -1.03096   0.00001  -0.00022   0.00072   0.00050  -1.03046
   D134       3.13054   0.00000   0.00067   0.00047   0.00115   3.13169
   D135       1.00486   0.00000  -0.00201  -0.00015  -0.00216   1.00270
   D136      -1.08253   0.00000  -0.00183  -0.00022  -0.00205  -1.08458
   D137       3.12563   0.00000  -0.00234  -0.00010  -0.00244   3.12319
   D138       3.13926  -0.00001  -0.00125  -0.00027  -0.00152   3.13774
   D139       1.05187  -0.00001  -0.00108  -0.00033  -0.00141   1.05046
   D140      -1.02316  -0.00001  -0.00158  -0.00021  -0.00180  -1.02496
   D141      -1.13078   0.00000  -0.00133  -0.00031  -0.00164  -1.13242
   D142       3.06501   0.00000  -0.00116  -0.00037  -0.00153   3.06349
   D143       0.98998   0.00000  -0.00167  -0.00025  -0.00191   0.98807
   D144       1.34643  -0.00001  -0.00524   0.00182  -0.00342   1.34301
   D145      -1.72691  -0.00002  -0.00504   0.00108  -0.00396  -1.73087
   D146      -2.82371   0.00003  -0.00575   0.00202  -0.00372  -2.82743
   D147       0.38614   0.00003  -0.00554   0.00128  -0.00427   0.38187
   D148      -0.74499   0.00000  -0.00579   0.00194  -0.00385  -0.74884
   D149       2.46485  -0.00001  -0.00559   0.00120  -0.00439   2.46046
   D150      -2.44965  -0.00008  -0.00141  -0.00083  -0.00223  -2.45188
   D151       0.62236  -0.00008  -0.00162  -0.00006  -0.00168   0.62068
   D152       2.92926   0.00000  -0.00131   0.00024  -0.00107   2.92819
   D153      -0.00164   0.00000  -0.00063   0.00018  -0.00045  -0.00209
   D154      -0.14337   0.00000  -0.00108  -0.00051  -0.00160  -0.14497
   D155      -3.07426   0.00000  -0.00041  -0.00058  -0.00098  -3.07524
         Item               Value     Threshold  Converged?
 Maximum Force            0.000169     0.000450     YES
 RMS     Force            0.000033     0.000300     YES
 Maximum Displacement     0.017468     0.001800     NO 
 RMS     Displacement     0.003651     0.001200     NO 
 Predicted change in Energy=-2.126780D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.241891    0.317989    1.297069
      2          6           0       -5.218765    0.683761    0.158742
      3          6           0       -5.140482   -0.301589   -1.041440
      4          6           0       -3.726087   -0.333849   -1.576041
      5          8           0       -3.169152    0.648362   -2.133601
      6          8           0       -3.055019   -1.491676   -1.331450
      7          6           0       -1.447913    4.648598    1.936841
      8          6           0       -1.472466    4.354217    0.410529
      9          6           0       -0.511604    3.272634   -0.003135
     10          6           0       -0.683788    2.072148   -0.676871
     11          7           0        0.856515    3.323272    0.311600
     12          6           0        1.463696    2.188366   -0.146399
     13          7           0        0.552210    1.403589   -0.747728
     14          6           0        5.921736    0.895561    1.899987
     15          6           0        5.889365   -0.493821    1.206930
     16          6           0        4.795224   -0.556466    0.180955
     17          6           0        3.437618   -0.797970    0.311617
     18          7           0        4.972239   -0.187971   -1.162030
     19          6           0        3.756672   -0.200928   -1.794151
     20          7           0        2.807368   -0.561527   -0.915730
     21          1           0       -3.199403    0.356314    0.961546
     22          1           0       -4.448225   -0.690800    1.672920
     23          1           0       -4.353301    1.017739    2.136071
     24          1           0       -6.248628    0.682179    0.538822
     25          1           0       -5.010411    1.698361   -0.205425
     26          1           0       -5.435881   -1.309420   -0.734924
     27          1           0       -5.811334    0.039456   -1.838759
     28          1           0       -1.675915    3.746620    2.516887
     29          1           0       -2.195408    5.411074    2.182572
     30          1           0       -0.472366    5.031252    2.267139
     31          1           0       -2.479143    4.043664    0.111624
     32          1           0       -1.257871    5.280636   -0.141998
     33          1           0       -1.580665    1.661582   -1.119230
     34          1           0        1.314854    4.077193    0.807814
     35          1           0        2.508850    1.965485   -0.018373
     36          1           0        6.100510    1.700267    1.175334
     37          1           0        4.973151    1.094759    2.412624
     38          1           0        6.724024    0.931887    2.645980
     39          1           0        5.722741   -1.273238    1.958677
     40          1           0        6.863517   -0.705147    0.746126
     41          1           0        2.874623   -1.125427    1.169793
     42          1           0        5.860296    0.028998   -1.598804
     43          1           0        3.606157    0.037530   -2.834839
     44          8           0       -0.672257   -1.077234   -2.125156
     45          1           0       -2.057561   -1.413721   -1.627465
     46          1           0       -0.942930   -0.459467   -2.839425
     47         29           0        0.840199   -0.554852   -1.146622
     48          6           0       -2.506583   -2.024060    3.742698
     49          1           0       -3.069677   -2.959831    3.856539
     50          1           0       -1.752687   -1.987194    4.540268
     51          1           0       -3.203351   -1.192685    3.901096
     52          6           0       -1.858971   -1.919507    2.346952
     53          1           0       -1.342024   -0.955203    2.253099
     54          1           0       -2.638852   -1.937573    1.578252
     55          6           0       -0.836305   -3.052185    2.026374
     56          1           0       -1.317872   -4.034339    2.114189
     57          1           0        0.003390   -3.016044    2.728911
     58          6           0       -0.307979   -2.830329    0.620333
     59          8           0        0.573433   -1.919566    0.402913
     60          7           0       -0.833665   -3.544739   -0.397216
     61          1           0       -0.623848   -3.274480   -1.356178
     62          1           0       -1.568108   -4.222591   -0.238698
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846144      0.1021377      0.0873035
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.3833870164 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19998 LenP2D=   75343.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000092   -0.000023   -0.000022 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97487187     A.U. after   15 cycles
            NFock= 15  Conv=0.57D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19998 LenP2D=   75343.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000011222   -0.000021968   -0.000027301
      3        6           0.000003855    0.000016176    0.000011124
      4        6           0.000002858    0.000143172   -0.000013005
      5        8          -0.000081822   -0.000116619    0.000124455
      6        8          -0.000006313   -0.000053977    0.000035657
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000003321    0.000007492   -0.000006634
      9        6           0.000024621    0.000040468   -0.000050799
     10        6           0.000002770   -0.000062643    0.000097643
     11        7           0.000004585    0.000014600    0.000050338
     12        6           0.000017221   -0.000019791   -0.000105815
     13        7          -0.000061551   -0.000066740    0.000148345
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000007169    0.000021258    0.000013740
     16        6          -0.000102265   -0.000038480    0.000095306
     17        6           0.000038189    0.000069631   -0.000001338
     18        7          -0.000000280    0.000073149   -0.000076533
     19        6           0.000058256   -0.000152879    0.000019308
     20        7           0.000006239    0.000083833   -0.000064613
     21        1          -0.000014716    0.000006139   -0.000007778
     22        1           0.000004676    0.000018678   -0.000022077
     23        1           0.000008788    0.000005749   -0.000009514
     24        1          -0.000003486    0.000004544   -0.000006895
     25        1          -0.000001975    0.000004583    0.000008878
     26        1          -0.000005083   -0.000000961   -0.000001601
     27        1          -0.000001928   -0.000005098   -0.000010412
     28        1          -0.000000800   -0.000002320   -0.000002786
     29        1           0.000001502   -0.000002518    0.000000929
     30        1          -0.000001562    0.000002204    0.000000769
     31        1          -0.000003415   -0.000005185   -0.000001989
     32        1           0.000000080   -0.000006594    0.000006358
     33        1           0.000013536    0.000035394   -0.000071984
     34        1          -0.000006398    0.000001979    0.000001723
     35        1          -0.000000003   -0.000010296    0.000014560
     36        1          -0.000009848    0.000002690    0.000002859
     37        1          -0.000001840    0.000019700    0.000001158
     38        1          -0.000001606   -0.000004322    0.000004396
     39        1           0.000027967   -0.000005559    0.000005401
     40        1          -0.000006078   -0.000007146   -0.000019855
     41        1          -0.000016677    0.000023131   -0.000001699
     42        1           0.000000572    0.000009159    0.000015325
     43        1          -0.000003355    0.000015196    0.000003661
     44        8          -0.000165026   -0.000014446   -0.000074719
     45        1           0.000005880    0.000021862    0.000057845
     46        1           0.000238318   -0.000011311   -0.000155016
     47       29           0.000065867   -0.000021883    0.000063878
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000000542    0.000002100    0.000009177
     50        1           0.000001023    0.000003797   -0.000006731
     51        1          -0.000006654   -0.000002059   -0.000005181
     52        6           0.000068677   -0.000092562   -0.000003709
     53        1          -0.000006046    0.000018919    0.000012380
     54        1          -0.000014194    0.000040985   -0.000014418
     55        6          -0.000110598    0.000009970    0.000019851
     56        1           0.000039957   -0.000018147   -0.000010582
     57        1           0.000000174    0.000034489   -0.000010594
     58        6           0.000026432   -0.000166593    0.000107210
     59        8          -0.000025112    0.000156366   -0.000197470
     60        7          -0.000009214    0.000068302    0.000036584
     61        1           0.000008041   -0.000009637   -0.000014848
     62        1          -0.000015645    0.000010110   -0.000004193
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000238318 RMS     0.000051079

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000146658 RMS     0.000027558
 Search for a local minimum.
 Step number  16 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16
 DE= -2.56D-06 DEPred=-2.13D-06 R= 1.20D+00
 TightC=F SS=  1.41D+00  RLast= 4.03D-02 DXNew= 9.4962D-01 1.2090D-01
 Trust test= 1.20D+00 RLast= 4.03D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00056   0.00123   0.00175   0.00230   0.00231
     Eigenvalues ---    0.00234   0.00245   0.00390   0.00419   0.00713
     Eigenvalues ---    0.00794   0.00842   0.01341   0.01498   0.01647
     Eigenvalues ---    0.01681   0.01806   0.01864   0.01873   0.01916
     Eigenvalues ---    0.02002   0.02051   0.02151   0.02208   0.02268
     Eigenvalues ---    0.02280   0.02373   0.02393   0.02523   0.02809
     Eigenvalues ---    0.03128   0.03271   0.03490   0.03667   0.03902
     Eigenvalues ---    0.04025   0.04281   0.04330   0.04475   0.04631
     Eigenvalues ---    0.04712   0.04817   0.05001   0.05170   0.05306
     Eigenvalues ---    0.05318   0.05341   0.05385   0.05403   0.05406
     Eigenvalues ---    0.05486   0.05520   0.05533   0.05540   0.05686
     Eigenvalues ---    0.05840   0.06449   0.07480   0.08294   0.08576
     Eigenvalues ---    0.08655   0.08905   0.09148   0.09342   0.09529
     Eigenvalues ---    0.10431   0.11281   0.11691   0.12166   0.12346
     Eigenvalues ---    0.12419   0.12511   0.12821   0.12890   0.13167
     Eigenvalues ---    0.13538   0.14872   0.15276   0.15859   0.15909
     Eigenvalues ---    0.15988   0.15994   0.15997   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16003   0.16008   0.16012   0.16017   0.16034
     Eigenvalues ---    0.16110   0.16132   0.16237   0.17647   0.19272
     Eigenvalues ---    0.19886   0.20846   0.21524   0.21956   0.22226
     Eigenvalues ---    0.22407   0.22727   0.22822   0.22992   0.23235
     Eigenvalues ---    0.23829   0.24000   0.24779   0.25086   0.25978
     Eigenvalues ---    0.26690   0.27239   0.27313   0.27575   0.28052
     Eigenvalues ---    0.28339   0.30233   0.30680   0.30850   0.31672
     Eigenvalues ---    0.32000   0.33724   0.33840   0.33881   0.33889
     Eigenvalues ---    0.33892   0.33907   0.33934   0.33935   0.33962
     Eigenvalues ---    0.33994   0.34039   0.34062   0.34080   0.34095
     Eigenvalues ---    0.34111   0.34122   0.34128   0.34148   0.34206
     Eigenvalues ---    0.34238   0.34297   0.34349   0.34465   0.35713
     Eigenvalues ---    0.35957   0.36213   0.36361   0.36499   0.38961
     Eigenvalues ---    0.40140   0.40425   0.42587   0.42751   0.44802
     Eigenvalues ---    0.45106   0.45450   0.45582   0.45652   0.45754
     Eigenvalues ---    0.48729   0.49680   0.49994   0.50790   0.54238
     Eigenvalues ---    0.54443   0.55839   0.71526   0.760401000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-7.70592789D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36498    0.28037   -1.06364    0.18214    0.23615
 Iteration  1 RMS(Cart)=  0.00427333 RMS(Int)=  0.00003311
 Iteration  2 RMS(Cart)=  0.00005927 RMS(Int)=  0.00000508
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000508
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00000   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00004   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00005   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972  -0.00001   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383  -0.00003   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00004   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00002   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00001   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00000   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00000   0.00000   0.00000   0.00000   6.94882
    R1        2.91769   0.00001   0.00001  -0.00002   0.00000   2.91769
    R2        2.07080  -0.00001   0.00013  -0.00002   0.00011   2.07091
    R3        2.07138  -0.00003  -0.00010  -0.00002  -0.00013   2.07125
    R4        2.07525   0.00000   0.00001  -0.00001   0.00000   2.07525
    R5        2.93819  -0.00003  -0.00017  -0.00006  -0.00023   2.93797
    R6        2.07447   0.00000   0.00000   0.00000   0.00000   2.07447
    R7        2.07478   0.00000  -0.00001   0.00000   0.00000   2.07478
    R8        2.85802   0.00001   0.00010  -0.00004   0.00005   2.85807
    R9        2.06745   0.00000  -0.00001   0.00001   0.00001   2.06745
   R10        2.07188   0.00001   0.00005  -0.00001   0.00004   2.07192
   R11        2.37970  -0.00009  -0.00013  -0.00013  -0.00024   2.37945
   R12        2.57081   0.00004   0.00015   0.00006   0.00021   2.57102
   R13        4.88469   0.00009   0.00757   0.01010   0.01766   4.90235
   R14        1.97169   0.00003  -0.00046  -0.00012  -0.00058   1.97111
   R15        2.93784   0.00001   0.00006   0.00002   0.00007   2.93791
   R16        2.07182   0.00000  -0.00001   0.00000   0.00000   2.07182
   R17        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R18        2.07630   0.00000   0.00001   0.00000   0.00001   2.07632
   R19        2.84352   0.00001   0.00007   0.00003   0.00010   2.84362
   R20        2.06939   0.00001  -0.00001   0.00000  -0.00001   2.06938
   R21        2.07834  -0.00001  -0.00004   0.00000  -0.00004   2.07830
   R22        2.62171   0.00002   0.00000   0.00003   0.00003   2.62174
   R23        2.65462   0.00001   0.00013  -0.00002   0.00011   2.65473
   R24        2.65887  -0.00003  -0.00012   0.00002  -0.00010   2.65877
   R25        2.04286   0.00001   0.00002   0.00004   0.00006   2.04292
   R26        2.58170   0.00004  -0.00001   0.00001  -0.00001   2.58170
   R27        1.91292   0.00000  -0.00002  -0.00001  -0.00002   1.91290
   R28        2.54116  -0.00002  -0.00007   0.00001  -0.00006   2.54109
   R29        2.03391   0.00000   0.00003  -0.00001   0.00002   2.03393
   R30        3.81591  -0.00006   0.00025  -0.00015   0.00010   3.81601
   R31        2.93471  -0.00003   0.00004  -0.00005  -0.00001   2.93471
   R32        2.07408   0.00000  -0.00003   0.00001  -0.00002   2.07407
   R33        2.07207   0.00001   0.00001   0.00000   0.00001   2.07208
   R34        2.07138   0.00000   0.00002   0.00001   0.00002   2.07140
   R35        2.83692   0.00002   0.00004  -0.00003   0.00001   2.83692
   R36        2.07042   0.00000   0.00005   0.00000   0.00005   2.07046
   R37        2.07524   0.00000  -0.00007   0.00001  -0.00006   2.07518
   R38        2.61745  -0.00003   0.00000  -0.00007  -0.00008   2.61737
   R39        2.65285   0.00006   0.00006   0.00010   0.00017   2.65302
   R40        2.64528   0.00001   0.00012   0.00005   0.00016   2.64544
   R41        2.03587   0.00000   0.00001   0.00001   0.00002   2.03589
   R42        2.58923  -0.00004  -0.00001  -0.00008  -0.00008   2.58915
   R43        1.91459   0.00000   0.00000  -0.00001  -0.00001   1.91458
   R44        2.53733  -0.00001  -0.00011   0.00000  -0.00011   2.53722
   R45        2.03753   0.00000   0.00001   0.00001   0.00001   2.03755
   R46        3.74295   0.00002   0.00016   0.00000   0.00016   3.74311
   R47        2.85341   0.00004   0.00089   0.00052   0.00141   2.85482
   R48        1.85644   0.00002  -0.00010  -0.00004  -0.00013   1.85630
   R49        3.54440   0.00006   0.00001   0.00040   0.00040   3.54480
   R50        3.93438  -0.00009  -0.00062  -0.00012  -0.00073   3.93365
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07512   0.00000   0.00002  -0.00002   0.00000   2.07512
   R53        2.07161   0.00000   0.00001   0.00000   0.00001   2.07162
   R54        2.91437   0.00000  -0.00018   0.00006  -0.00012   2.91425
   R55        2.07520   0.00001  -0.00020   0.00005  -0.00015   2.07505
   R56        2.06961   0.00002   0.00005  -0.00002   0.00003   2.06964
   R57        2.94675  -0.00005   0.00000   0.00004   0.00004   2.94679
   R58        2.07375   0.00000   0.00007  -0.00001   0.00006   2.07381
   R59        2.07005  -0.00001   0.00007  -0.00003   0.00004   2.07009
   R60        2.86921   0.00000  -0.00006   0.00004  -0.00003   2.86918
   R61        2.43008   0.00010   0.00011   0.00012   0.00023   2.43031
   R62        2.55087  -0.00004   0.00000  -0.00008  -0.00008   2.55080
   R63        1.92406   0.00001   0.00013   0.00006   0.00019   1.92425
   R64        1.91228   0.00000  -0.00002   0.00001  -0.00001   1.91227
    A1        1.94753  -0.00002  -0.00022  -0.00003  -0.00025   1.94727
    A2        1.93022  -0.00001  -0.00003  -0.00009  -0.00012   1.93009
    A3        1.92637   0.00000   0.00021  -0.00001   0.00020   1.92657
    A4        1.89257   0.00001   0.00020   0.00004   0.00024   1.89281
    A5        1.88405   0.00000  -0.00020   0.00004  -0.00017   1.88388
    A6        1.88111   0.00001   0.00005   0.00006   0.00012   1.88123
    A7        1.96830  -0.00002  -0.00021  -0.00013  -0.00034   1.96796
    A8        1.91554   0.00001   0.00013   0.00004   0.00018   1.91572
    A9        1.92133   0.00000  -0.00004  -0.00002  -0.00006   1.92127
   A10        1.88976   0.00000  -0.00004   0.00003  -0.00002   1.88974
   A11        1.89658   0.00001   0.00016   0.00007   0.00023   1.89682
   A12        1.86942  -0.00001   0.00000   0.00002   0.00002   1.86944
   A13        1.91076   0.00003   0.00038  -0.00014   0.00024   1.91100
   A14        1.93257  -0.00002  -0.00009   0.00003  -0.00006   1.93251
   A15        1.91071   0.00000   0.00008   0.00005   0.00013   1.91084
   A16        1.90911  -0.00001  -0.00017   0.00006  -0.00011   1.90899
   A17        1.89843  -0.00002  -0.00011   0.00000  -0.00011   1.89832
   A18        1.90190   0.00000  -0.00009   0.00001  -0.00009   1.90181
   A19        2.15733   0.00002   0.00019   0.00003   0.00022   2.15755
   A20        1.99975   0.00001  -0.00019  -0.00003  -0.00022   1.99952
   A21        2.12383  -0.00002   0.00001   0.00002   0.00003   2.12386
   A22        1.73911   0.00009  -0.00072  -0.00087  -0.00160   1.73750
   A23        1.93583  -0.00004  -0.00009   0.00017   0.00007   1.93590
   A24        1.93945  -0.00001  -0.00005   0.00002  -0.00003   1.93941
   A25        1.91897   0.00000   0.00012  -0.00002   0.00011   1.91908
   A26        1.95531   0.00000   0.00007   0.00001   0.00008   1.95539
   A27        1.88808   0.00000  -0.00003  -0.00001  -0.00003   1.88804
   A28        1.88822   0.00000   0.00004   0.00002   0.00006   1.88828
   A29        1.87125   0.00000  -0.00017  -0.00003  -0.00019   1.87106
   A30        1.97787   0.00002  -0.00036   0.00004  -0.00032   1.97756
   A31        1.91367   0.00000  -0.00013   0.00001  -0.00012   1.91356
   A32        1.90778  -0.00001   0.00015  -0.00002   0.00012   1.90790
   A33        1.88403  -0.00001   0.00011  -0.00003   0.00007   1.88410
   A34        1.92065   0.00000   0.00027   0.00000   0.00027   1.92092
   A35        1.85576   0.00000  -0.00002   0.00000  -0.00002   1.85574
   A36        2.31343  -0.00001   0.00035   0.00000   0.00035   2.31378
   A37        2.13459   0.00002  -0.00036   0.00001  -0.00035   2.13425
   A38        1.83472  -0.00001  -0.00001  -0.00002  -0.00003   1.83469
   A39        1.90349   0.00001  -0.00005   0.00002  -0.00004   1.90346
   A40        2.25277   0.00002   0.00025  -0.00005   0.00021   2.25297
   A41        2.12673  -0.00003  -0.00019   0.00002  -0.00018   2.12655
   A42        1.90476  -0.00002  -0.00001   0.00002   0.00001   1.90477
   A43        2.18664   0.00000  -0.00008  -0.00003  -0.00012   2.18652
   A44        2.19174   0.00002   0.00009   0.00001   0.00010   2.19184
   A45        1.91077   0.00000  -0.00007   0.00000  -0.00006   1.91071
   A46        2.16969   0.00000   0.00017  -0.00004   0.00013   2.16982
   A47        2.20254   0.00000  -0.00011   0.00003  -0.00008   2.20246
   A48        1.87090   0.00001   0.00014  -0.00002   0.00012   1.87102
   A49        2.20940   0.00000   0.00021   0.00033   0.00052   2.20992
   A50        2.16238   0.00000  -0.00009  -0.00044  -0.00050   2.16188
   A51        1.94409   0.00000   0.00010   0.00003   0.00013   1.94423
   A52        1.93172   0.00002   0.00000   0.00003   0.00002   1.93175
   A53        1.92690  -0.00001  -0.00011   0.00001  -0.00010   1.92680
   A54        1.89272  -0.00002   0.00004  -0.00005  -0.00001   1.89271
   A55        1.88160   0.00000  -0.00001   0.00000  -0.00001   1.88159
   A56        1.88493  -0.00001  -0.00002  -0.00002  -0.00004   1.88489
   A57        1.93641   0.00003   0.00005   0.00001   0.00006   1.93646
   A58        1.91072  -0.00001  -0.00009   0.00010   0.00001   1.91073
   A59        1.91871   0.00000  -0.00004  -0.00002  -0.00006   1.91864
   A60        1.90540   0.00001   0.00014   0.00010   0.00024   1.90564
   A61        1.93021  -0.00003  -0.00011  -0.00015  -0.00026   1.92995
   A62        1.86076   0.00000   0.00005  -0.00003   0.00002   1.86079
   A63        2.28785   0.00010   0.00022   0.00022   0.00044   2.28829
   A64        2.15430  -0.00008  -0.00030  -0.00022  -0.00051   2.15378
   A65        1.83341  -0.00001   0.00000   0.00000   0.00000   1.83341
   A66        1.90619   0.00001  -0.00002  -0.00005  -0.00007   1.90612
   A67        2.26575   0.00001  -0.00015   0.00013  -0.00002   2.26573
   A68        2.11120  -0.00002   0.00017  -0.00008   0.00008   2.11128
   A69        1.90393   0.00000  -0.00004   0.00005   0.00001   1.90394
   A70        2.18849  -0.00001   0.00018  -0.00007   0.00011   2.18860
   A71        2.19046   0.00001  -0.00014   0.00002  -0.00013   2.19033
   A72        1.90494   0.00001   0.00007  -0.00007   0.00000   1.90493
   A73        2.17371  -0.00001  -0.00010   0.00004  -0.00006   2.17365
   A74        2.20452  -0.00001   0.00003   0.00003   0.00006   2.20458
   A75        1.87617  -0.00001  -0.00002   0.00008   0.00006   1.87624
   A76        2.15309  -0.00007  -0.00018  -0.00010  -0.00028   2.15281
   A77        2.24595   0.00008   0.00017  -0.00006   0.00012   2.24607
   A78        1.69814   0.00011   0.00089   0.00090   0.00179   1.69993
   A79        2.25224  -0.00009   0.00073  -0.00014   0.00059   2.25283
   A80        2.01126  -0.00005  -0.00021  -0.00051  -0.00071   2.01055
   A81        1.88417  -0.00014  -0.00379  -0.00330  -0.00709   1.87709
   A82        1.69299  -0.00002  -0.00010  -0.00021  -0.00030   1.69269
   A83        1.83193   0.00004   0.00097   0.00059   0.00155   1.83348
   A84        2.06058  -0.00006  -0.00050  -0.00072  -0.00122   2.05936
   A85        2.60755   0.00000  -0.00037  -0.00020  -0.00057   2.60698
   A86        1.60909   0.00002   0.00048  -0.00001   0.00046   1.60955
   A87        1.67338  -0.00001  -0.00094   0.00008  -0.00085   1.67253
   A88        1.88113   0.00000  -0.00001   0.00000  -0.00001   1.88112
   A89        1.88114  -0.00001  -0.00007   0.00000  -0.00007   1.88107
   A90        1.94652   0.00001  -0.00006   0.00004  -0.00002   1.94650
   A91        1.88174   0.00001  -0.00002   0.00001  -0.00001   1.88173
   A92        1.94632  -0.00001   0.00005  -0.00004   0.00002   1.94634
   A93        1.92437   0.00000   0.00010  -0.00002   0.00008   1.92446
   A94        1.91193  -0.00001   0.00042  -0.00011   0.00031   1.91224
   A95        1.91249  -0.00001  -0.00009  -0.00011  -0.00021   1.91228
   A96        1.99568   0.00001   0.00003   0.00015   0.00019   1.99587
   A97        1.86473  -0.00001   0.00001  -0.00010  -0.00009   1.86463
   A98        1.88762   0.00001   0.00009   0.00006   0.00016   1.88778
   A99        1.88676   0.00001  -0.00048   0.00010  -0.00038   1.88638
   A100       1.92395   0.00003  -0.00009   0.00013   0.00005   1.92399
   A101       1.92507  -0.00002   0.00027  -0.00004   0.00024   1.92531
   A102       1.88857   0.00002  -0.00012   0.00005  -0.00008   1.88849
   A103       1.89082   0.00000  -0.00019   0.00003  -0.00016   1.89066
   A104       1.93647  -0.00003  -0.00008  -0.00008  -0.00016   1.93631
   A105       1.89901   0.00000   0.00022  -0.00009   0.00013   1.89914
   A106       2.09274   0.00007  -0.00032   0.00003  -0.00029   2.09245
   A107       2.07742  -0.00003   0.00022  -0.00001   0.00021   2.07763
   A108       2.11100  -0.00005   0.00011  -0.00007   0.00005   2.11105
   A109       2.31570   0.00015  -0.00060   0.00004  -0.00057   2.31513
   A110       2.08202   0.00001  -0.00034  -0.00009  -0.00043   2.08160
   A111       2.11657   0.00000  -0.00024   0.00003  -0.00022   2.11635
   A112       2.06565  -0.00001   0.00046  -0.00001   0.00045   2.06610
   A113       2.98163   0.00001   0.00060   0.00168   0.00226   2.98389
   A114       3.14025   0.00003   0.00108  -0.00026   0.00081   3.14106
    D1        1.07949   0.00000   0.00170  -0.00045   0.00125   1.08074
    D2       -3.09525   0.00000   0.00160  -0.00047   0.00113  -3.09412
    D3       -1.04180   0.00000   0.00165  -0.00043   0.00123  -1.04057
    D4       -1.02879   0.00001   0.00161  -0.00041   0.00120  -1.02758
    D5        1.07966   0.00000   0.00152  -0.00043   0.00108   1.08075
    D6        3.13311   0.00000   0.00157  -0.00039   0.00118   3.13429
    D7       -3.10881   0.00000   0.00144  -0.00043   0.00101  -3.10781
    D8       -1.00036  -0.00001   0.00134  -0.00045   0.00089  -0.99948
    D9        1.05308  -0.00001   0.00140  -0.00041   0.00098   1.05407
   D10       -1.00605   0.00000   0.00020  -0.00019   0.00000  -1.00605
   D11        1.10024   0.00000   0.00018  -0.00020  -0.00002   1.10021
   D12       -3.08565   0.00000   0.00005  -0.00014  -0.00009  -3.08574
   D13       -3.12916   0.00000   0.00019  -0.00019   0.00000  -3.12915
   D14       -1.02287   0.00000   0.00017  -0.00019  -0.00002  -1.02289
   D15        1.07442   0.00000   0.00005  -0.00013  -0.00009   1.07434
   D16        1.12920   0.00000   0.00012  -0.00026  -0.00013   1.12906
   D17       -3.04770   0.00000   0.00010  -0.00026  -0.00016  -3.04786
   D18       -0.95041  -0.00001  -0.00002  -0.00021  -0.00022  -0.95063
   D19       -1.15825  -0.00002  -0.00009  -0.00043  -0.00053  -1.15877
   D20        1.91180   0.00000   0.00002  -0.00013  -0.00011   1.91168
   D21        3.00445  -0.00001  -0.00011  -0.00042  -0.00053   3.00392
   D22       -0.20869   0.00000   0.00000  -0.00011  -0.00012  -0.20881
   D23        0.92893   0.00000   0.00016  -0.00046  -0.00029   0.92864
   D24       -2.28421   0.00001   0.00028  -0.00015   0.00012  -2.28409
   D25       -3.06035   0.00005   0.00079   0.00119   0.00197  -3.05838
   D26        0.15771   0.00004   0.00068   0.00087   0.00154   0.15926
   D27       -3.03068  -0.00003   0.00140  -0.00087   0.00053  -3.03014
   D28        0.04089  -0.00002   0.00152  -0.00057   0.00094   0.04183
   D29       -0.65775   0.00000  -0.00460  -0.00195  -0.00655  -0.66429
   D30       -0.54723  -0.00001  -0.00560  -0.00263  -0.00824  -0.55547
   D31        1.68451  -0.00003  -0.00407  -0.00194  -0.00603   1.67847
   D32       -1.00973   0.00000   0.00077   0.00011   0.00088  -1.00885
   D33        1.09650   0.00000   0.00057   0.00010   0.00068   1.09718
   D34        3.12441   0.00000   0.00056   0.00010   0.00066   3.12507
   D35       -3.09953   0.00000   0.00076   0.00011   0.00087  -3.09866
   D36       -0.99331   0.00000   0.00056   0.00011   0.00067  -0.99264
   D37        1.03460   0.00000   0.00055   0.00010   0.00065   1.03525
   D38        1.10475   0.00000   0.00084   0.00015   0.00099   1.10573
   D39       -3.07221   0.00000   0.00064   0.00015   0.00078  -3.07143
   D40       -1.04431   0.00000   0.00063   0.00014   0.00077  -1.04354
   D41        2.15810  -0.00001   0.00031   0.00079   0.00110   2.15920
   D42       -0.94639   0.00001   0.00130   0.00113   0.00243  -0.94396
   D43        0.03519  -0.00001   0.00063   0.00077   0.00140   0.03659
   D44       -3.06931   0.00000   0.00162   0.00111   0.00273  -3.06657
   D45       -1.98313   0.00000   0.00045   0.00079   0.00123  -1.98190
   D46        1.19556   0.00001   0.00144   0.00113   0.00257   1.19812
   D47       -3.09336  -0.00001   0.00112  -0.00045   0.00067  -3.09269
   D48        0.06936  -0.00001   0.00082   0.00020   0.00101   0.07037
   D49        0.01576  -0.00002   0.00024  -0.00074  -0.00050   0.01525
   D50       -3.10472  -0.00001  -0.00005  -0.00009  -0.00016  -3.10488
   D51        3.10189   0.00001  -0.00077   0.00048  -0.00028   3.10161
   D52       -0.02892   0.00000  -0.00052   0.00014  -0.00037  -0.02929
   D53       -0.01139   0.00002  -0.00002   0.00074   0.00072  -0.01067
   D54        3.14098   0.00001   0.00023   0.00040   0.00063  -3.14157
   D55       -0.01462   0.00002  -0.00038   0.00048   0.00010  -0.01451
   D56        2.83187   0.00003   0.00054  -0.00008   0.00048   2.83235
   D57        3.10767   0.00001  -0.00011  -0.00011  -0.00020   3.10747
   D58       -0.32902   0.00003   0.00082  -0.00068   0.00017  -0.32885
   D59        0.02566   0.00003   0.01832   0.01568   0.03401   0.05967
   D60        0.00262  -0.00001  -0.00022  -0.00047  -0.00069   0.00193
   D61       -3.11933  -0.00001   0.00004  -0.00015  -0.00011  -3.11944
   D62        3.13339   0.00000  -0.00048  -0.00012  -0.00060   3.13279
   D63        0.01145   0.00000  -0.00022   0.00020  -0.00002   0.01142
   D64        0.00725  -0.00001   0.00037  -0.00001   0.00036   0.00761
   D65       -2.84916  -0.00002  -0.00059   0.00038  -0.00021  -2.84937
   D66        3.12873  -0.00001   0.00011  -0.00034  -0.00023   3.12850
   D67        0.27232  -0.00002  -0.00085   0.00005  -0.00080   0.27152
   D68       -3.08225   0.00003  -0.00260  -0.00097  -0.00355  -3.08580
   D69        0.43444   0.00001  -0.00294  -0.00107  -0.00399   0.43046
   D70       -1.40206   0.00002  -0.00220  -0.00123  -0.00341  -1.40547
   D71       -0.28197   0.00005  -0.00147  -0.00153  -0.00298  -0.28495
   D72       -3.04846   0.00003  -0.00181  -0.00162  -0.00342  -3.05188
   D73        1.39823   0.00004  -0.00107  -0.00178  -0.00284   1.39538
   D74       -1.05051   0.00002   0.00034   0.00010   0.00044  -1.05007
   D75        3.12860  -0.00001   0.00019  -0.00009   0.00010   3.12869
   D76        1.09007   0.00000   0.00021  -0.00011   0.00010   1.09018
   D77        1.05668   0.00001   0.00045   0.00008   0.00053   1.05720
   D78       -1.04740  -0.00001   0.00030  -0.00012   0.00019  -1.04722
   D79       -3.08593  -0.00001   0.00032  -0.00013   0.00019  -3.08574
   D80       -3.14042   0.00001   0.00036   0.00007   0.00043  -3.13999
   D81        1.03868  -0.00001   0.00021  -0.00012   0.00009   1.03877
   D82       -0.99984   0.00000   0.00023  -0.00013   0.00010  -0.99975
   D83       -1.42735  -0.00001  -0.00088  -0.00119  -0.00207  -1.42942
   D84        1.56116  -0.00001  -0.00162  -0.00124  -0.00286   1.55830
   D85        0.67988   0.00001  -0.00087  -0.00100  -0.00187   0.67801
   D86       -2.61480   0.00001  -0.00161  -0.00105  -0.00266  -2.61746
   D87        2.72193  -0.00001  -0.00079  -0.00106  -0.00185   2.72008
   D88       -0.57275  -0.00001  -0.00153  -0.00111  -0.00264  -0.57539
   D89        2.99406   0.00002  -0.00061   0.00016  -0.00045   2.99361
   D90       -0.15876   0.00001  -0.00083   0.00038  -0.00045  -0.15921
   D91       -0.01537   0.00002   0.00006   0.00022   0.00027  -0.01510
   D92        3.11499   0.00001  -0.00016   0.00044   0.00028   3.11527
   D93       -3.01276  -0.00004   0.00059  -0.00034   0.00025  -3.01251
   D94        0.15447  -0.00002   0.00073  -0.00013   0.00060   0.15507
   D95        0.00954  -0.00003   0.00004  -0.00035  -0.00032   0.00922
   D96       -3.10642  -0.00001   0.00017  -0.00014   0.00003  -3.10639
   D97        0.01586  -0.00001  -0.00013   0.00000  -0.00013   0.01573
   D98       -3.00090  -0.00002   0.00008   0.00061   0.00068  -3.00022
   D99       -3.11567   0.00000   0.00007  -0.00020  -0.00014  -3.11581
   D100       0.15076  -0.00001   0.00028   0.00040   0.00068   0.15143
   D101       0.00003   0.00002  -0.00012   0.00037   0.00025   0.00028
   D102      -3.13532   0.00000  -0.00044  -0.00002  -0.00047  -3.13579
   D103       3.11596   0.00000  -0.00025   0.00015  -0.00010   3.11586
   D104      -0.01939  -0.00001  -0.00058  -0.00024  -0.00081  -0.02021
   D105      -0.00961  -0.00001   0.00015  -0.00022  -0.00007  -0.00968
   D106       2.99837  -0.00001  -0.00010  -0.00088  -0.00098   2.99739
   D107       3.12561   0.00001   0.00048   0.00018   0.00066   3.12626
   D108      -0.14960   0.00001   0.00023  -0.00048  -0.00025  -0.14985
   D109       1.55608  -0.00009  -0.00071   0.00007  -0.00064   1.55544
   D110      -2.35443  -0.00003   0.00099   0.00078   0.00177  -2.35266
   D111      -0.51426  -0.00002  -0.00027   0.00083   0.00056  -0.51370
   D112      -1.43280  -0.00009  -0.00044   0.00080   0.00037  -1.43243
   D113       0.93988  -0.00004   0.00126   0.00151   0.00277   0.94266
   D114       2.78005  -0.00002   0.00000   0.00156   0.00157   2.78162
   D115       0.50939  -0.00003   0.00299   0.00090   0.00388   0.51328
   D116      -1.92844   0.00003   0.00139   0.00068   0.00205  -1.92639
   D117      -1.37978   0.00004   0.00301   0.00301   0.00603  -1.37375
   D118       2.55756   0.00000   0.00150   0.00245   0.00395   2.56151
   D119       0.73439  -0.00002   0.00240   0.00243   0.00484   0.73923
   D120       0.78910   0.00006   0.00509   0.00373   0.00883   0.79793
   D121      -1.55674   0.00002   0.00357   0.00317   0.00675  -1.54999
   D122       2.90328   0.00000   0.00448   0.00315   0.00763   2.91091
   D123       1.94452   0.00001   0.00074  -0.00031   0.00044   1.94495
   D124      -2.60854  -0.00001   0.00082  -0.00064   0.00019  -2.60835
   D125       0.01722  -0.00001   0.00033  -0.00082  -0.00049   0.01673
   D126       3.09919  -0.00001   0.00085   0.00020   0.00106   3.10025
   D127       1.05877   0.00002   0.00065   0.00046   0.00111   1.05988
   D128      -1.06227   0.00000   0.00132   0.00031   0.00163  -1.06064
   D129      -1.07990  -0.00001   0.00083   0.00021   0.00104  -1.07886
   D130      -3.12032   0.00002   0.00063   0.00046   0.00109  -3.11923
   D131       1.04183   0.00000   0.00129   0.00031   0.00161   1.04344
   D132       1.00996  -0.00001   0.00091   0.00019   0.00110   1.01106
   D133      -1.03046   0.00002   0.00071   0.00044   0.00115  -1.02931
   D134       3.13169   0.00000   0.00137   0.00029   0.00167   3.13336
   D135       1.00270   0.00000  -0.00259  -0.00012  -0.00271   0.99999
   D136      -1.08458  -0.00001  -0.00247  -0.00022  -0.00269  -1.08727
   D137       3.12319   0.00000  -0.00282  -0.00011  -0.00293   3.12026
   D138       3.13774   0.00000  -0.00195  -0.00011  -0.00206   3.13567
   D139       1.05046  -0.00001  -0.00183  -0.00021  -0.00204   1.04842
   D140      -1.02496  -0.00001  -0.00218  -0.00010  -0.00229  -1.02724
   D141      -1.13242   0.00000  -0.00214  -0.00015  -0.00229  -1.13471
   D142       3.06349  -0.00001  -0.00202  -0.00025  -0.00227   3.06122
   D143       0.98807  -0.00001  -0.00237  -0.00014  -0.00251   0.98555
   D144       1.34301  -0.00001  -0.00464   0.00150  -0.00314   1.33987
   D145      -1.73087   0.00001  -0.00477   0.00221  -0.00256  -1.73343
   D146      -2.82743   0.00002  -0.00487   0.00165  -0.00323  -2.83066
   D147       0.38187   0.00004  -0.00500   0.00235  -0.00265   0.37922
   D148      -0.74884   0.00000  -0.00503   0.00157  -0.00345  -0.75229
   D149       2.46046   0.00003  -0.00515   0.00228  -0.00287   2.45759
   D150      -2.45188  -0.00001  -0.00163  -0.00038  -0.00200  -2.45388
   D151       0.62068  -0.00003  -0.00149  -0.00110  -0.00259   0.61809
   D152       2.92819   0.00000  -0.00092  -0.00065  -0.00157   2.92661
   D153      -0.00209   0.00000  -0.00028  -0.00025  -0.00053  -0.00262
   D154      -0.14497   0.00002  -0.00104   0.00006  -0.00097  -0.14594
   D155      -3.07524   0.00002  -0.00040   0.00047   0.00007  -3.07517
         Item               Value     Threshold  Converged?
 Maximum Force            0.000145     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.022517     0.001800     NO 
 RMS     Displacement     0.004319     0.001200     NO 
 Predicted change in Energy=-2.378903D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.241497    0.314606    1.298185
      2          6           0       -5.217844    0.684522    0.160749
      3          6           0       -5.140429   -0.298093   -1.041575
      4          6           0       -3.726023   -0.331008   -1.576180
      5          8           0       -3.167789    0.651299   -2.131980
      6          8           0       -3.056626   -1.490410   -1.333858
      7          6           0       -1.450252    4.647406    1.935040
      8          6           0       -1.473080    4.353762    0.408520
      9          6           0       -0.512295    3.271599   -0.004003
     10          6           0       -0.683641    2.071820   -0.679247
     11          7           0        0.854852    3.320263    0.315486
     12          6           0        1.462356    2.185366   -0.142094
     13          7           0        0.551874    1.402150   -0.746893
     14          6           0        5.921917    0.899323    1.897816
     15          6           0        5.889050   -0.491191    1.207068
     16          6           0        4.794941   -0.555212    0.181136
     17          6           0        3.437574   -0.798091    0.311285
     18          7           0        4.971972   -0.185725   -1.161667
     19          6           0        3.756690   -0.199864   -1.794215
     20          7           0        2.807522   -0.561834   -0.916297
     21          1           0       -3.198909    0.353725    0.962871
     22          1           0       -4.448456   -0.695278    1.670540
     23          1           0       -4.352595    1.011653    2.139475
     24          1           0       -6.247802    0.683250    0.540578
     25          1           0       -5.008123    1.699779   -0.200783
     26          1           0       -5.437054   -1.306266   -0.737367
     27          1           0       -5.810744    0.045402   -1.838326
     28          1           0       -1.678762    3.745092    2.514361
     29          1           0       -2.198094    5.409650    2.180434
     30          1           0       -0.475184    5.030153    2.266667
     31          1           0       -2.479585    4.043886    0.108351
     32          1           0       -1.257360    5.280253   -0.143403
     33          1           0       -1.579435    1.662446   -1.124972
     34          1           0        1.312231    4.073032    0.814304
     35          1           0        2.506837    1.961072   -0.010973
     36          1           0        6.100569    1.702892    1.171885
     37          1           0        4.973588    1.099524    2.410546
     38          1           0        6.724508    0.936633    2.643452
     39          1           0        5.722453   -1.269349    1.960159
     40          1           0        6.863030   -0.703434    0.746394
     41          1           0        2.874641   -1.126384    1.169196
     42          1           0        5.859884    0.032348   -1.598173
     43          1           0        3.606254    0.039394   -2.834739
     44          8           0       -0.671633   -1.080991   -2.125586
     45          1           0       -2.059168   -1.413227   -1.628996
     46          1           0       -0.938238   -0.467213   -2.844710
     47         29           0        0.840265   -0.556002   -1.147175
     48          6           0       -2.503886   -2.025091    3.744430
     49          1           0       -3.069531   -2.959750    3.854705
     50          1           0       -1.750839   -1.992668    4.542996
     51          1           0       -3.198736   -1.192455    3.904660
     52          6           0       -1.854405   -1.917913    2.349825
     53          1           0       -1.333878   -0.955275    2.259631
     54          1           0       -2.633675   -1.930457    1.580372
     55          6           0       -0.835947   -3.053422    2.025767
     56          1           0       -1.320763   -4.034154    2.111968
     57          1           0        0.004698   -3.021887    2.727423
     58          6           0       -0.308612   -2.830456    0.619545
     59          8           0        0.573126   -1.919708    0.402661
     60          7           0       -0.835689   -3.543009   -0.398531
     61          1           0       -0.627147   -3.270507   -1.357243
     62          1           0       -1.570346   -4.220636   -0.240096
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846423      0.1021435      0.0873249
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.5293601383 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19998 LenP2D=   75350.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000045   -0.000040   -0.000060 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97487417     A.U. after   15 cycles
            NFock= 15  Conv=0.49D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19998 LenP2D=   75350.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001575   -0.000009964    0.000009180
      3        6          -0.000014195   -0.000004100   -0.000066558
      4        6          -0.000037607    0.000032467   -0.000008683
      5        8          -0.000094551   -0.000059479    0.000111723
      6        8          -0.000037692    0.000024531    0.000072214
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000023126   -0.000036072    0.000016558
      9        6           0.000057929    0.000012207    0.000053991
     10        6          -0.000024739   -0.000019187    0.000032336
     11        7           0.000006519    0.000040085   -0.000026834
     12        6           0.000026862   -0.000024915   -0.000020099
     13        7          -0.000044861   -0.000109233    0.000056827
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000008047    0.000005345    0.000016166
     16        6          -0.000051521    0.000041965    0.000066709
     17        6           0.000034790    0.000047233   -0.000034524
     18        7           0.000002803    0.000019643   -0.000068473
     19        6           0.000061490   -0.000108696    0.000022108
     20        7          -0.000063102    0.000071297    0.000001145
     21        1          -0.000050265   -0.000009424    0.000005967
     22        1           0.000003143   -0.000026479    0.000001732
     23        1          -0.000005379    0.000002669   -0.000010740
     24        1           0.000002227    0.000004126    0.000000408
     25        1          -0.000006930    0.000006810   -0.000001480
     26        1          -0.000003883    0.000002356    0.000002582
     27        1           0.000002767   -0.000003058    0.000000421
     28        1          -0.000000813   -0.000002825   -0.000001808
     29        1          -0.000004020   -0.000002805   -0.000010437
     30        1           0.000003588   -0.000005295   -0.000003619
     31        1          -0.000000921   -0.000011293   -0.000014623
     32        1           0.000018463   -0.000003114    0.000005026
     33        1           0.000000643    0.000033736   -0.000038949
     34        1           0.000007795    0.000006818   -0.000005471
     35        1          -0.000006934    0.000008310    0.000020106
     36        1          -0.000006678    0.000001939   -0.000005977
     37        1          -0.000002899    0.000017979    0.000001584
     38        1          -0.000008395    0.000001340    0.000000048
     39        1           0.000016336    0.000006416   -0.000019793
     40        1           0.000022496   -0.000017685   -0.000013935
     41        1          -0.000024409    0.000019089   -0.000016283
     42        1           0.000012991    0.000009451    0.000028670
     43        1          -0.000006991   -0.000002999    0.000006431
     44        8          -0.000132956   -0.000026590   -0.000150557
     45        1           0.000065123    0.000032962    0.000018496
     46        1           0.000186265    0.000007332   -0.000130855
     47       29           0.000076723    0.000000936    0.000099332
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000352    0.000001013    0.000006683
     50        1          -0.000002087    0.000000357   -0.000004526
     51        1          -0.000000645    0.000004187   -0.000013042
     52        6           0.000028726   -0.000163597   -0.000090238
     53        1           0.000029333    0.000058777    0.000021269
     54        1          -0.000001932    0.000029808    0.000018557
     55        6          -0.000093570   -0.000030326    0.000041327
     56        1           0.000034903    0.000003512   -0.000005359
     57        1          -0.000006356    0.000042005   -0.000006085
     58        6           0.000050144   -0.000051203    0.000116651
     59        8          -0.000048791    0.000043889   -0.000165648
     60        7           0.000022479    0.000097952    0.000057864
     61        1           0.000001421   -0.000042713   -0.000001716
     62        1          -0.000017747    0.000001317   -0.000030007
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000186265 RMS     0.000044349

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000194312 RMS     0.000029028
 Search for a local minimum.
 Step number  17 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17
 DE= -2.30D-06 DEPred=-2.38D-06 R= 9.67D-01
 TightC=F SS=  1.41D+00  RLast= 4.78D-02 DXNew= 9.4962D-01 1.4328D-01
 Trust test= 9.67D-01 RLast= 4.78D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00048   0.00118   0.00172   0.00231   0.00231
     Eigenvalues ---    0.00235   0.00245   0.00388   0.00422   0.00719
     Eigenvalues ---    0.00790   0.00848   0.01184   0.01500   0.01551
     Eigenvalues ---    0.01720   0.01760   0.01851   0.01870   0.01908
     Eigenvalues ---    0.02004   0.02054   0.02134   0.02212   0.02268
     Eigenvalues ---    0.02280   0.02372   0.02475   0.02614   0.02790
     Eigenvalues ---    0.03047   0.03269   0.03465   0.03676   0.03921
     Eigenvalues ---    0.04020   0.04242   0.04344   0.04459   0.04635
     Eigenvalues ---    0.04705   0.04815   0.05005   0.05162   0.05306
     Eigenvalues ---    0.05321   0.05342   0.05388   0.05404   0.05410
     Eigenvalues ---    0.05486   0.05521   0.05533   0.05539   0.05694
     Eigenvalues ---    0.05752   0.06443   0.07300   0.08292   0.08587
     Eigenvalues ---    0.08656   0.08908   0.09139   0.09375   0.09538
     Eigenvalues ---    0.10770   0.11283   0.11719   0.12208   0.12347
     Eigenvalues ---    0.12413   0.12551   0.12837   0.12869   0.13056
     Eigenvalues ---    0.13467   0.14875   0.15349   0.15808   0.15964
     Eigenvalues ---    0.15989   0.15995   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16009   0.16014   0.16017   0.16035
     Eigenvalues ---    0.16083   0.16195   0.16366   0.16835   0.19306
     Eigenvalues ---    0.19882   0.20826   0.21530   0.21956   0.22174
     Eigenvalues ---    0.22403   0.22551   0.22844   0.22972   0.23242
     Eigenvalues ---    0.23840   0.23979   0.24782   0.25038   0.25970
     Eigenvalues ---    0.26693   0.27311   0.27405   0.27574   0.28053
     Eigenvalues ---    0.28339   0.30250   0.30839   0.31367   0.31731
     Eigenvalues ---    0.32100   0.33726   0.33840   0.33882   0.33889
     Eigenvalues ---    0.33891   0.33907   0.33934   0.33935   0.33963
     Eigenvalues ---    0.33994   0.34039   0.34067   0.34081   0.34096
     Eigenvalues ---    0.34112   0.34121   0.34128   0.34147   0.34160
     Eigenvalues ---    0.34233   0.34295   0.34351   0.34475   0.35956
     Eigenvalues ---    0.36196   0.36328   0.36410   0.37470   0.38990
     Eigenvalues ---    0.40262   0.41789   0.42623   0.42879   0.44834
     Eigenvalues ---    0.45142   0.45451   0.45583   0.45658   0.46098
     Eigenvalues ---    0.49241   0.49663   0.49950   0.50781   0.54361
     Eigenvalues ---    0.54537   0.56646   0.71255   0.758761000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-7.57670671D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.59913   -0.03407   -0.78882   -0.06746    0.29121
 Iteration  1 RMS(Cart)=  0.00401809 RMS(Int)=  0.00003757
 Iteration  2 RMS(Cart)=  0.00006181 RMS(Int)=  0.00000365
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000365
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00006   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00004   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00002   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00001   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972  -0.00003   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383  -0.00002   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00005   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00000   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00002   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00003   0.00000   0.00000   0.00000   6.94882
    R1        2.91769   0.00002   0.00005   0.00000   0.00006   2.91775
    R2        2.07091  -0.00005   0.00009  -0.00005   0.00004   2.07095
    R3        2.07125   0.00002  -0.00015   0.00004  -0.00011   2.07114
    R4        2.07525  -0.00001  -0.00001   0.00000  -0.00001   2.07524
    R5        2.93797   0.00002  -0.00018   0.00005  -0.00014   2.93783
    R6        2.07447   0.00000   0.00000   0.00001   0.00000   2.07447
    R7        2.07478   0.00001   0.00000   0.00000   0.00000   2.07477
    R8        2.85807   0.00000   0.00003   0.00002   0.00005   2.85812
    R9        2.06745   0.00000   0.00001  -0.00001   0.00000   2.06745
   R10        2.07192   0.00000   0.00004  -0.00001   0.00004   2.07196
   R11        2.37945  -0.00005  -0.00021  -0.00010  -0.00031   2.37914
   R12        2.57102  -0.00001   0.00018   0.00005   0.00023   2.57125
   R13        4.90235   0.00013   0.01170   0.01059   0.02229   4.92464
   R14        1.97111   0.00008  -0.00032  -0.00019  -0.00051   1.97060
   R15        2.93791  -0.00001   0.00006  -0.00002   0.00005   2.93796
   R16        2.07182   0.00000   0.00000   0.00000   0.00000   2.07182
   R17        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R18        2.07632   0.00000   0.00001   0.00000   0.00001   2.07632
   R19        2.84362  -0.00001   0.00011  -0.00003   0.00008   2.84370
   R20        2.06938   0.00001   0.00000   0.00000   0.00000   2.06938
   R21        2.07830   0.00000  -0.00005   0.00001  -0.00004   2.07826
   R22        2.62174   0.00001   0.00001   0.00002   0.00003   2.62177
   R23        2.65473  -0.00001   0.00011  -0.00002   0.00010   2.65483
   R24        2.65877  -0.00001  -0.00014   0.00001  -0.00013   2.65864
   R25        2.04292   0.00000   0.00003   0.00004   0.00007   2.04298
   R26        2.58170   0.00002   0.00006  -0.00002   0.00003   2.58173
   R27        1.91290   0.00001  -0.00002   0.00001  -0.00001   1.91289
   R28        2.54109   0.00003  -0.00008   0.00005  -0.00003   2.54106
   R29        2.03393  -0.00001   0.00002  -0.00001   0.00002   2.03395
   R30        3.81601  -0.00008   0.00013  -0.00025  -0.00013   3.81588
   R31        2.93471  -0.00003  -0.00006  -0.00003  -0.00009   2.93461
   R32        2.07407   0.00000  -0.00001   0.00000  -0.00001   2.07405
   R33        2.07208   0.00001   0.00002   0.00001   0.00002   2.07210
   R34        2.07140  -0.00001   0.00002  -0.00001   0.00002   2.07142
   R35        2.83692   0.00001   0.00002   0.00001   0.00003   2.83696
   R36        2.07046  -0.00002   0.00004  -0.00002   0.00002   2.07048
   R37        2.07518   0.00003  -0.00005   0.00003  -0.00002   2.07516
   R38        2.61737   0.00000  -0.00013   0.00002  -0.00011   2.61726
   R39        2.65302   0.00001   0.00022  -0.00002   0.00020   2.65322
   R40        2.64544  -0.00003   0.00017  -0.00004   0.00013   2.64557
   R41        2.03589  -0.00001   0.00001   0.00000   0.00001   2.03590
   R42        2.58915  -0.00001  -0.00009   0.00000  -0.00009   2.58906
   R43        1.91458   0.00000  -0.00002   0.00001  -0.00001   1.91458
   R44        2.53722   0.00002  -0.00012   0.00002  -0.00009   2.53713
   R45        2.03755  -0.00001   0.00002  -0.00002   0.00000   2.03755
   R46        3.74311   0.00000   0.00026  -0.00006   0.00020   3.74331
   R47        2.85482   0.00002   0.00090   0.00082   0.00172   2.85654
   R48        1.85630   0.00005  -0.00009  -0.00001  -0.00009   1.85621
   R49        3.54480   0.00012   0.00042   0.00027   0.00069   3.54549
   R50        3.93365  -0.00002  -0.00118   0.00023  -0.00095   3.93270
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07512   0.00000   0.00000   0.00000   0.00000   2.07512
   R53        2.07162   0.00000   0.00001   0.00000   0.00001   2.07163
   R54        2.91425   0.00002  -0.00013   0.00005  -0.00009   2.91416
   R55        2.07505   0.00006  -0.00012   0.00005  -0.00007   2.07497
   R56        2.06964  -0.00001   0.00007  -0.00002   0.00005   2.06969
   R57        2.94679  -0.00007  -0.00003  -0.00010  -0.00014   2.94665
   R58        2.07381  -0.00002   0.00005  -0.00001   0.00004   2.07385
   R59        2.07009  -0.00001   0.00004  -0.00002   0.00002   2.07011
   R60        2.86918   0.00002  -0.00002   0.00001  -0.00001   2.86918
   R61        2.43031   0.00003   0.00022  -0.00001   0.00021   2.43052
   R62        2.55080  -0.00005  -0.00008  -0.00003  -0.00010   2.55069
   R63        1.92425  -0.00001   0.00015   0.00002   0.00017   1.92443
   R64        1.91227   0.00001  -0.00001   0.00000  -0.00001   1.91226
    A1        1.94727  -0.00001  -0.00027  -0.00002  -0.00029   1.94698
    A2        1.93009   0.00001  -0.00010  -0.00001  -0.00011   1.92999
    A3        1.92657  -0.00001   0.00020  -0.00002   0.00018   1.92676
    A4        1.89281   0.00000   0.00021  -0.00004   0.00017   1.89298
    A5        1.88388   0.00001  -0.00019   0.00007  -0.00011   1.88377
    A6        1.88123   0.00001   0.00015   0.00002   0.00018   1.88141
    A7        1.96796   0.00002  -0.00028   0.00003  -0.00025   1.96771
    A8        1.91572  -0.00001   0.00013   0.00003   0.00016   1.91588
    A9        1.92127  -0.00001  -0.00005  -0.00004  -0.00008   1.92118
   A10        1.88974  -0.00001  -0.00004   0.00006   0.00002   1.88976
   A11        1.89682  -0.00001   0.00028  -0.00008   0.00020   1.89701
   A12        1.86944   0.00000  -0.00003   0.00000  -0.00003   1.86941
   A13        1.91100   0.00000   0.00029  -0.00004   0.00025   1.91125
   A14        1.93251  -0.00001  -0.00006  -0.00002  -0.00008   1.93243
   A15        1.91084   0.00000   0.00018  -0.00003   0.00015   1.91100
   A16        1.90899   0.00000  -0.00011   0.00001  -0.00010   1.90889
   A17        1.89832   0.00000  -0.00019   0.00006  -0.00013   1.89819
   A18        1.90181   0.00000  -0.00011   0.00002  -0.00009   1.90172
   A19        2.15755   0.00001   0.00021   0.00007   0.00028   2.15783
   A20        1.99952   0.00003  -0.00015  -0.00001  -0.00016   1.99936
   A21        2.12386  -0.00004  -0.00008  -0.00006  -0.00014   2.12372
   A22        1.73750   0.00007  -0.00076  -0.00103  -0.00180   1.73570
   A23        1.93590   0.00000  -0.00033   0.00042   0.00009   1.93599
   A24        1.93941   0.00000  -0.00005   0.00000  -0.00005   1.93937
   A25        1.91908  -0.00001   0.00010  -0.00003   0.00007   1.91915
   A26        1.95539   0.00000   0.00008  -0.00001   0.00006   1.95546
   A27        1.88804   0.00001  -0.00003   0.00001  -0.00002   1.88802
   A28        1.88828   0.00000   0.00006   0.00000   0.00005   1.88833
   A29        1.87106   0.00001  -0.00017   0.00004  -0.00013   1.87094
   A30        1.97756   0.00007  -0.00017   0.00008  -0.00009   1.97747
   A31        1.91356   0.00000  -0.00017   0.00007  -0.00009   1.91346
   A32        1.90790  -0.00002   0.00013  -0.00007   0.00006   1.90796
   A33        1.88410  -0.00003   0.00001  -0.00002  -0.00001   1.88409
   A34        1.92092  -0.00003   0.00023  -0.00009   0.00014   1.92106
   A35        1.85574   0.00001  -0.00002   0.00002   0.00000   1.85574
   A36        2.31378  -0.00007   0.00021  -0.00009   0.00012   2.31389
   A37        2.13425   0.00005  -0.00017   0.00004  -0.00013   2.13412
   A38        1.83469   0.00002  -0.00006   0.00007   0.00001   1.83469
   A39        1.90346   0.00000   0.00001  -0.00007  -0.00005   1.90341
   A40        2.25297   0.00000   0.00020  -0.00002   0.00019   2.25317
   A41        2.12655   0.00000  -0.00022   0.00008  -0.00014   2.12641
   A42        1.90477  -0.00002   0.00000  -0.00003  -0.00003   1.90474
   A43        2.18652   0.00001  -0.00011   0.00004  -0.00007   2.18645
   A44        2.19184   0.00001   0.00011  -0.00001   0.00010   2.19194
   A45        1.91071   0.00001  -0.00006   0.00001  -0.00006   1.91065
   A46        2.16982  -0.00002   0.00013  -0.00006   0.00007   2.16989
   A47        2.20246   0.00001  -0.00007   0.00006  -0.00001   2.20244
   A48        1.87102  -0.00001   0.00011   0.00002   0.00012   1.87114
   A49        2.20992   0.00002   0.00041   0.00020   0.00059   2.21051
   A50        2.16188  -0.00001  -0.00015  -0.00024  -0.00038   2.16150
   A51        1.94423  -0.00001   0.00015  -0.00006   0.00009   1.94432
   A52        1.93175   0.00002   0.00007   0.00003   0.00010   1.93185
   A53        1.92680   0.00000  -0.00009   0.00003  -0.00006   1.92675
   A54        1.89271  -0.00001  -0.00008  -0.00001  -0.00009   1.89262
   A55        1.88159   0.00000  -0.00002   0.00002   0.00000   1.88159
   A56        1.88489  -0.00001  -0.00005  -0.00002  -0.00007   1.88483
   A57        1.93646   0.00002   0.00022  -0.00003   0.00019   1.93665
   A58        1.91073   0.00000  -0.00001   0.00002   0.00000   1.91073
   A59        1.91864   0.00000  -0.00004   0.00003  -0.00001   1.91863
   A60        1.90564  -0.00001   0.00021   0.00003   0.00024   1.90588
   A61        1.92995  -0.00001  -0.00034  -0.00002  -0.00035   1.92959
   A62        1.86079  -0.00001  -0.00004  -0.00003  -0.00007   1.86071
   A63        2.28829   0.00006   0.00059   0.00004   0.00063   2.28892
   A64        2.15378  -0.00004  -0.00053  -0.00001  -0.00054   2.15325
   A65        1.83341  -0.00001  -0.00002   0.00001  -0.00001   1.83340
   A66        1.90612   0.00003  -0.00003   0.00004   0.00001   1.90613
   A67        2.26573   0.00001  -0.00003   0.00009   0.00006   2.26579
   A68        2.11128  -0.00005   0.00006  -0.00013  -0.00007   2.11121
   A69        1.90394  -0.00002   0.00000  -0.00006  -0.00005   1.90388
   A70        2.18860  -0.00002   0.00009  -0.00006   0.00003   2.18863
   A71        2.19033   0.00004  -0.00009   0.00012   0.00003   2.19036
   A72        1.90493   0.00003   0.00001   0.00008   0.00009   1.90502
   A73        2.17365  -0.00001  -0.00005  -0.00002  -0.00007   2.17358
   A74        2.20458  -0.00002   0.00004  -0.00006  -0.00001   2.20457
   A75        1.87624  -0.00003   0.00004  -0.00007  -0.00003   1.87621
   A76        2.15281  -0.00004  -0.00051  -0.00004  -0.00055   2.15225
   A77        2.24607   0.00007   0.00043   0.00009   0.00053   2.24659
   A78        1.69993   0.00006   0.00148   0.00078   0.00228   1.70221
   A79        2.25283  -0.00009  -0.00039  -0.00018  -0.00056   2.25226
   A80        2.01055   0.00001  -0.00043  -0.00036  -0.00079   2.00976
   A81        1.87709  -0.00009  -0.00493  -0.00307  -0.00798   1.86911
   A82        1.69269  -0.00002  -0.00018  -0.00004  -0.00022   1.69247
   A83        1.83348   0.00004   0.00117   0.00044   0.00160   1.83508
   A84        2.05936  -0.00006  -0.00101  -0.00091  -0.00192   2.05744
   A85        2.60698  -0.00001  -0.00020  -0.00031  -0.00051   2.60646
   A86        1.60955  -0.00002   0.00015   0.00011   0.00025   1.60980
   A87        1.67253   0.00003  -0.00075   0.00019  -0.00055   1.67198
   A88        1.88112   0.00000  -0.00001   0.00001  -0.00001   1.88111
   A89        1.88107   0.00000  -0.00007   0.00001  -0.00006   1.88102
   A90        1.94650   0.00001   0.00002   0.00001   0.00004   1.94654
   A91        1.88173   0.00001   0.00000   0.00002   0.00002   1.88175
   A92        1.94634   0.00000  -0.00002   0.00003   0.00002   1.94636
   A93        1.92446  -0.00002   0.00006  -0.00008  -0.00002   1.92444
   A94        1.91224  -0.00003   0.00015  -0.00009   0.00006   1.91230
   A95        1.91228  -0.00003  -0.00009  -0.00003  -0.00012   1.91217
   A96        1.99587   0.00005   0.00011   0.00009   0.00020   1.99607
   A97        1.86463   0.00001  -0.00017  -0.00001  -0.00018   1.86445
   A98        1.88778  -0.00001   0.00013  -0.00005   0.00008   1.88786
   A99        1.88638   0.00001  -0.00015   0.00009  -0.00006   1.88632
   A100       1.92399   0.00003   0.00025   0.00001   0.00027   1.92426
   A101       1.92531   0.00000   0.00008  -0.00005   0.00003   1.92534
   A102       1.88849  -0.00004  -0.00001  -0.00009  -0.00010   1.88839
   A103       1.89066   0.00000  -0.00016   0.00009  -0.00007   1.89059
   A104       1.93631   0.00000  -0.00016   0.00003  -0.00013   1.93618
   A105       1.89914   0.00002  -0.00001   0.00000   0.00000   1.89914
   A106       2.09245   0.00012  -0.00020   0.00010  -0.00010   2.09235
   A107       2.07763  -0.00004   0.00021  -0.00003   0.00018   2.07781
   A108       2.11105  -0.00008   0.00000  -0.00010  -0.00010   2.11094
   A109       2.31513   0.00019   0.00024   0.00004   0.00027   2.31541
   A110       2.08160   0.00002  -0.00030  -0.00003  -0.00033   2.08126
   A111       2.11635   0.00002  -0.00014   0.00005  -0.00009   2.11626
   A112       2.06610  -0.00004   0.00035  -0.00004   0.00031   2.06641
   A113       2.98389   0.00002   0.00203   0.00166   0.00369   2.98759
   A114       3.14106   0.00002   0.00046   0.00082   0.00128   3.14235
    D1        1.08074   0.00000   0.00129  -0.00023   0.00106   1.08180
    D2       -3.09412   0.00000   0.00114  -0.00011   0.00103  -3.09309
    D3       -1.04057  -0.00001   0.00116  -0.00012   0.00104  -1.03953
    D4       -1.02758   0.00000   0.00127  -0.00016   0.00112  -1.02647
    D5        1.08075   0.00001   0.00113  -0.00004   0.00109   1.08184
    D6        3.13429   0.00000   0.00115  -0.00005   0.00110   3.13539
    D7       -3.10781   0.00000   0.00101  -0.00017   0.00085  -3.10696
    D8       -0.99948   0.00000   0.00087  -0.00005   0.00082  -0.99866
    D9        1.05407   0.00000   0.00089  -0.00006   0.00083   1.05490
   D10       -1.00605   0.00000  -0.00046   0.00098   0.00052  -1.00552
   D11        1.10021   0.00000  -0.00044   0.00095   0.00051   1.10072
   D12       -3.08574   0.00000  -0.00051   0.00095   0.00044  -3.08530
   D13       -3.12915   0.00000  -0.00041   0.00088   0.00047  -3.12868
   D14       -1.02289   0.00000  -0.00040   0.00085   0.00045  -1.02244
   D15        1.07434   0.00000  -0.00046   0.00085   0.00039   1.07473
   D16        1.12906   0.00001  -0.00051   0.00090   0.00039   1.12945
   D17       -3.04786   0.00001  -0.00050   0.00087   0.00037  -3.04749
   D18       -0.95063   0.00000  -0.00056   0.00086   0.00031  -0.95033
   D19       -1.15877   0.00000  -0.00038   0.00027  -0.00011  -1.15888
   D20        1.91168   0.00000  -0.00061   0.00020  -0.00041   1.91127
   D21        3.00392   0.00000  -0.00041   0.00031  -0.00011   3.00381
   D22       -0.20881   0.00000  -0.00065   0.00025  -0.00040  -0.20922
   D23        0.92864   0.00000  -0.00010   0.00025   0.00014   0.92878
   D24       -2.28409   0.00000  -0.00034   0.00018  -0.00016  -2.28425
   D25       -3.05838   0.00004   0.00103   0.00110   0.00212  -3.05626
   D26        0.15926   0.00004   0.00128   0.00116   0.00244   0.16170
   D27       -3.03014  -0.00003   0.00027  -0.00014   0.00013  -3.03002
   D28        0.04183  -0.00003   0.00005  -0.00019  -0.00015   0.04169
   D29       -0.66429   0.00002  -0.00372  -0.00232  -0.00603  -0.67033
   D30       -0.55547   0.00002  -0.00469  -0.00259  -0.00728  -0.56276
   D31        1.67847   0.00003  -0.00321  -0.00176  -0.00499   1.67349
   D32       -1.00885   0.00000   0.00090  -0.00022   0.00067  -1.00817
   D33        1.09718   0.00000   0.00067  -0.00014   0.00053   1.09771
   D34        3.12507   0.00000   0.00063  -0.00012   0.00051   3.12557
   D35       -3.09866   0.00000   0.00089  -0.00021   0.00068  -3.09798
   D36       -0.99264   0.00000   0.00067  -0.00013   0.00054  -0.99210
   D37        1.03525   0.00000   0.00062  -0.00011   0.00052   1.03577
   D38        1.10573   0.00000   0.00099  -0.00023   0.00075   1.10648
   D39       -3.07143   0.00000   0.00077  -0.00015   0.00061  -3.07082
   D40       -1.04354   0.00000   0.00072  -0.00013   0.00059  -1.04295
   D41        2.15920   0.00001   0.00069   0.00023   0.00092   2.16013
   D42       -0.94396   0.00000   0.00151  -0.00039   0.00113  -0.94283
   D43        0.03659  -0.00001   0.00101   0.00009   0.00111   0.03769
   D44       -3.06657  -0.00002   0.00183  -0.00052   0.00131  -3.06527
   D45       -1.98190   0.00001   0.00091   0.00013   0.00104  -1.98086
   D46        1.19812   0.00000   0.00173  -0.00049   0.00125   1.19937
   D47       -3.09269  -0.00001   0.00073  -0.00020   0.00052  -3.09216
   D48        0.07037  -0.00002   0.00103  -0.00035   0.00067   0.07103
   D49        0.01525   0.00000   0.00001   0.00034   0.00034   0.01559
   D50       -3.10488  -0.00001   0.00031   0.00019   0.00049  -3.10439
   D51        3.10161   0.00000  -0.00045   0.00001  -0.00045   3.10116
   D52       -0.02929   0.00000  -0.00030   0.00019  -0.00012  -0.02941
   D53       -0.01067  -0.00001   0.00017  -0.00046  -0.00030  -0.01097
   D54       -3.14157  -0.00001   0.00032  -0.00028   0.00003  -3.14154
   D55       -0.01451   0.00001  -0.00018  -0.00009  -0.00027  -0.01478
   D56        2.83235   0.00002   0.00108  -0.00023   0.00085   2.83320
   D57        3.10747   0.00002  -0.00045   0.00004  -0.00040   3.10708
   D58       -0.32885   0.00002   0.00081  -0.00010   0.00073  -0.32813
   D59        0.05967   0.00002   0.02259   0.01434   0.03694   0.09661
   D60        0.00193   0.00002  -0.00029   0.00042   0.00014   0.00207
   D61       -3.11944   0.00000   0.00015   0.00019   0.00034  -3.11910
   D62        3.13279   0.00001  -0.00044   0.00024  -0.00019   3.13259
   D63        0.01142   0.00000   0.00000   0.00001   0.00000   0.01143
   D64        0.00761  -0.00002   0.00029  -0.00020   0.00008   0.00769
   D65       -2.84937  -0.00003  -0.00105  -0.00016  -0.00121  -2.85058
   D66        3.12850   0.00000  -0.00016   0.00004  -0.00013   3.12838
   D67        0.27152  -0.00002  -0.00149   0.00008  -0.00141   0.27011
   D68       -3.08580   0.00004  -0.00221  -0.00103  -0.00322  -3.08902
   D69        0.43046   0.00004  -0.00292  -0.00098  -0.00389   0.42657
   D70       -1.40547   0.00000  -0.00232  -0.00109  -0.00340  -1.40887
   D71       -0.28495   0.00005  -0.00069  -0.00113  -0.00181  -0.28676
   D72       -3.05188   0.00005  -0.00140  -0.00108  -0.00247  -3.05435
   D73        1.39538   0.00001  -0.00080  -0.00120  -0.00199   1.39340
   D74       -1.05007   0.00000   0.00024   0.00001   0.00025  -1.04982
   D75        3.12869   0.00000  -0.00014  -0.00003  -0.00017   3.12852
   D76        1.09018   0.00000  -0.00006  -0.00001  -0.00008   1.09010
   D77        1.05720   0.00000   0.00029  -0.00002   0.00027   1.05748
   D78       -1.04722  -0.00001  -0.00009  -0.00005  -0.00015  -1.04736
   D79       -3.08574   0.00000  -0.00002  -0.00004  -0.00006  -3.08579
   D80       -3.13999   0.00000   0.00022   0.00000   0.00022  -3.13977
   D81        1.03877   0.00000  -0.00016  -0.00004  -0.00020   1.03857
   D82       -0.99975   0.00000  -0.00009  -0.00002  -0.00011  -0.99985
   D83       -1.42942  -0.00001  -0.00320   0.00155  -0.00165  -1.43107
   D84        1.55830   0.00000  -0.00283   0.00196  -0.00087   1.55743
   D85        0.67801   0.00000  -0.00294   0.00157  -0.00137   0.67664
   D86       -2.61746   0.00002  -0.00258   0.00198  -0.00059  -2.61805
   D87        2.72008  -0.00002  -0.00306   0.00154  -0.00152   2.71856
   D88       -0.57539   0.00000  -0.00270   0.00196  -0.00074  -0.57613
   D89        2.99361   0.00002   0.00004   0.00038   0.00041   2.99402
   D90       -0.15921   0.00001   0.00012   0.00033   0.00045  -0.15876
   D91       -0.01510   0.00001  -0.00023   0.00002  -0.00021  -0.01531
   D92        3.11527   0.00000  -0.00015  -0.00003  -0.00018   3.11509
   D93       -3.01251  -0.00003  -0.00005  -0.00016  -0.00020  -3.01271
   D94        0.15507  -0.00002   0.00004  -0.00044  -0.00041   0.15466
   D95        0.00922  -0.00001   0.00030   0.00017   0.00046   0.00969
   D96       -3.10639   0.00000   0.00038  -0.00012   0.00026  -3.10613
   D97        0.01573  -0.00001   0.00009  -0.00021  -0.00012   0.01561
   D98       -3.00022  -0.00002   0.00033  -0.00005   0.00027  -2.99995
   D99       -3.11581   0.00000   0.00001  -0.00016  -0.00015  -3.11596
   D100       0.15143  -0.00001   0.00025  -0.00001   0.00024   0.15167
   D101       0.00028   0.00001  -0.00026  -0.00030  -0.00056  -0.00028
   D102      -3.13579   0.00001  -0.00068  -0.00012  -0.00080  -3.13659
   D103       3.11586   0.00000  -0.00034  -0.00002  -0.00036   3.11550
   D104      -0.02021   0.00000  -0.00076   0.00016  -0.00060  -0.02081
   D105      -0.00968   0.00000   0.00010   0.00031   0.00042  -0.00927
   D106       2.99739   0.00000  -0.00024   0.00013  -0.00011   2.99728
   D107       3.12626   0.00000   0.00054   0.00013   0.00066   3.12693
   D108      -0.14985   0.00000   0.00019  -0.00005   0.00014  -0.14972
   D109       1.55544  -0.00007  -0.00188  -0.00081  -0.00269   1.55275
   D110      -2.35266  -0.00004   0.00049  -0.00032   0.00018  -2.35248
   D111      -0.51370  -0.00001  -0.00086   0.00010  -0.00076  -0.51447
   D112      -1.43243  -0.00008  -0.00154  -0.00061  -0.00214  -1.43457
   D113       0.94266  -0.00005   0.00084  -0.00011   0.00072   0.94338
   D114       2.78162  -0.00001  -0.00052   0.00030  -0.00022   2.78140
   D115       0.51328  -0.00005   0.00188   0.00058   0.00246   0.51574
   D116      -1.92639   0.00002   0.00141   0.00041   0.00181  -1.92458
   D117      -1.37375   0.00003   0.00441   0.00237   0.00679  -1.36696
   D118       2.56151   0.00001   0.00225   0.00197   0.00423   2.56574
   D119       0.73923  -0.00001   0.00338   0.00159   0.00497   0.74420
   D120       0.79793   0.00003   0.00597   0.00304   0.00901   0.80695
   D121      -1.54999   0.00001   0.00381   0.00264   0.00645  -1.54354
   D122       2.91091  -0.00001   0.00494   0.00226   0.00720   2.91811
   D123       1.94495   0.00006  -0.00048   0.00070   0.00022   1.94517
   D124      -2.60835   0.00002  -0.00073   0.00059  -0.00013  -2.60848
   D125       0.01673   0.00001  -0.00109   0.00035  -0.00074   0.01599
   D126       3.10025  -0.00001   0.00125  -0.00001   0.00124   3.10149
   D127       1.05988   0.00002   0.00142   0.00007   0.00150   1.06137
   D128      -1.06064  -0.00001   0.00161  -0.00008   0.00153  -1.05911
   D129      -1.07886   0.00000   0.00123   0.00003   0.00127  -1.07760
   D130      -3.11923   0.00002   0.00141   0.00011   0.00152  -3.11771
   D131       1.04344  -0.00001   0.00159  -0.00004   0.00155   1.04499
   D132       1.01106  -0.00001   0.00127   0.00002   0.00129   1.01235
   D133      -1.02931   0.00002   0.00145   0.00010   0.00155  -1.02776
   D134       3.13336  -0.00001   0.00163  -0.00005   0.00158   3.13494
   D135       0.99999   0.00001  -0.00217   0.00020  -0.00197   0.99802
   D136      -1.08727  -0.00001  -0.00218   0.00011  -0.00207  -1.08934
   D137       3.12026   0.00000  -0.00221   0.00019  -0.00203   3.11823
   D138       3.13567   0.00000  -0.00181   0.00010  -0.00170   3.13397
   D139       1.04842  -0.00002  -0.00182   0.00001  -0.00180   1.04662
   D140      -1.02724  -0.00001  -0.00185   0.00009  -0.00176  -1.02900
   D141      -1.13471   0.00000  -0.00202   0.00011  -0.00191  -1.13662
   D142       3.06122  -0.00001  -0.00203   0.00002  -0.00201   3.05921
   D143       0.98555  -0.00001  -0.00206   0.00010  -0.00196   0.98359
   D144       1.33987   0.00001  -0.00205   0.00136  -0.00070   1.33918
   D145      -1.73343   0.00002  -0.00218   0.00190  -0.00027  -1.73370
   D146      -2.83066   0.00001  -0.00184   0.00133  -0.00051  -2.83117
   D147       0.37922   0.00003  -0.00196   0.00188  -0.00008   0.37914
   D148      -0.75229   0.00002  -0.00214   0.00147  -0.00068  -0.75297
   D149       2.45759   0.00004  -0.00227   0.00201  -0.00025   2.45734
   D150      -2.45388   0.00005  -0.00142  -0.00101  -0.00243  -2.45631
   D151       0.61809   0.00003  -0.00129  -0.00157  -0.00285   0.61524
   D152       2.92661   0.00002  -0.00037  -0.00040  -0.00077   2.92584
   D153      -0.00262   0.00001   0.00005  -0.00025  -0.00020  -0.00282
   D154      -0.14594   0.00003  -0.00049   0.00014  -0.00034  -0.14628
   D155      -3.07517   0.00001  -0.00007   0.00030   0.00023  -3.07494
         Item               Value     Threshold  Converged?
 Maximum Force            0.000195     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.019798     0.001800     NO 
 RMS     Displacement     0.004063     0.001200     NO 
 Predicted change in Energy=-2.190314D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.241017    0.311144    1.299470
      2          6           0       -5.218028    0.683855    0.163475
      3          6           0       -5.140934   -0.295896   -1.041110
      4          6           0       -3.726654   -0.328136   -1.576165
      5          8           0       -3.167997    0.654869   -2.129926
      6          8           0       -3.057596   -1.488351   -1.336119
      7          6           0       -1.452643    4.646261    1.933130
      8          6           0       -1.473069    4.353344    0.406411
      9          6           0       -0.512309    3.270621   -0.004862
     10          6           0       -0.683020    2.071641   -0.681715
     11          7           0        0.854081    3.317674    0.318311
     12          6           0        1.461610    2.182431   -0.138431
     13          7           0        0.551903    1.400721   -0.746299
     14          6           0        5.922125    0.903291    1.896405
     15          6           0        5.887955   -0.488649    1.208711
     16          6           0        4.794178   -0.553973    0.182484
     17          6           0        3.436765   -0.796825    0.311596
     18          7           0        4.972561   -0.186600   -1.160831
     19          6           0        3.757863   -0.201380   -1.794383
     20          7           0        2.807887   -0.562362   -0.917009
     21          1           0       -3.198638    0.352296    0.963684
     22          1           0       -4.447057   -0.700072    1.668536
     23          1           0       -4.352164    1.005448    2.143012
     24          1           0       -6.247841    0.681582    0.543695
     25          1           0       -5.008512    1.700043   -0.195551
     26          1           0       -5.437774   -1.304688   -0.739171
     27          1           0       -5.811254    0.049463   -1.837077
     28          1           0       -1.682148    3.743660    2.511613
     29          1           0       -2.200801    5.408434    2.177775
     30          1           0       -0.478120    5.028855    2.266542
     31          1           0       -2.479285    4.044224    0.104493
     32          1           0       -1.255896    5.279921   -0.144756
     33          1           0       -1.577853    1.663562   -1.130630
     34          1           0        1.310783    4.069544    0.819088
     35          1           0        2.505441    1.956747   -0.004470
     36          1           0        6.101651    1.705161    1.168824
     37          1           0        4.973976    1.105643    2.408651
     38          1           0        6.724674    0.941363    2.642062
     39          1           0        5.720673   -1.265022    1.963507
     40          1           0        6.861746   -0.702816    0.748548
     41          1           0        2.872943   -1.123952    1.169374
     42          1           0        5.860901    0.030692   -1.596846
     43          1           0        3.608374    0.036992   -2.835248
     44          8           0       -0.670614   -1.084063   -2.127677
     45          1           0       -2.060383   -1.411073   -1.631100
     46          1           0       -0.932795   -0.474037   -2.851537
     47         29           0        0.840621   -0.556874   -1.148726
     48          6           0       -2.501212   -2.025903    3.746689
     49          1           0       -3.067147   -2.960546    3.855593
     50          1           0       -1.748331   -1.994772    4.545463
     51          1           0       -3.195904   -1.193319    3.907900
     52          6           0       -1.851444   -1.916971    2.352403
     53          1           0       -1.329564   -0.954940    2.264052
     54          1           0       -2.630768   -1.926703    1.582927
     55          6           0       -0.834833   -3.053324    2.025864
     56          1           0       -1.320425   -4.033717    2.111819
     57          1           0        0.006941   -3.023363    2.726248
     58          6           0       -0.309431   -2.829635    0.619038
     59          8           0        0.572498   -1.919046    0.401613
     60          7           0       -0.838494   -3.540736   -0.398952
     61          1           0       -0.631388   -3.266797   -1.357663
     62          1           0       -1.573378   -4.218001   -0.240039
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846640      0.1021308      0.0873427
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.5687216894 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20001 LenP2D=   75354.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000009   -0.000026   -0.000035 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97487689     A.U. after   14 cycles
            NFock= 14  Conv=0.52D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20001 LenP2D=   75354.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000028248    0.000008634    0.000039209
      3        6          -0.000036634   -0.000030748   -0.000141476
      4        6          -0.000026689   -0.000058818    0.000081379
      5        8          -0.000106526    0.000034236    0.000060249
      6        8          -0.000061340    0.000094468    0.000074766
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000035253   -0.000060428    0.000022152
      9        6           0.000087353    0.000044237    0.000049533
     10        6          -0.000058640   -0.000011770    0.000024253
     11        7          -0.000027312   -0.000001399   -0.000014824
     12        6           0.000039131    0.000009688    0.000003892
     13        7           0.000000810   -0.000122227   -0.000034623
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000027455   -0.000024076    0.000016620
     16        6           0.000039458    0.000021540   -0.000010196
     17        6           0.000012975    0.000042759   -0.000022900
     18        7          -0.000034544    0.000049010   -0.000001581
     19        6           0.000060738   -0.000130377   -0.000036949
     20        7          -0.000088996    0.000096497    0.000063474
     21        1          -0.000059559   -0.000023662    0.000015739
     22        1          -0.000006044   -0.000050119    0.000021962
     23        1          -0.000020152   -0.000000027   -0.000010518
     24        1           0.000005137   -0.000003326    0.000003312
     25        1          -0.000006641    0.000006065   -0.000010366
     26        1          -0.000003433    0.000001425    0.000004454
     27        1          -0.000000929    0.000001950    0.000015106
     28        1          -0.000000415   -0.000001987    0.000001196
     29        1          -0.000009269   -0.000002890   -0.000019596
     30        1           0.000008009   -0.000013462   -0.000007181
     31        1           0.000002986   -0.000013657   -0.000022570
     32        1           0.000028579    0.000006074    0.000002629
     33        1          -0.000020638    0.000024402    0.000007723
     34        1           0.000015796    0.000002484    0.000000797
     35        1          -0.000011963    0.000021856    0.000016564
     36        1          -0.000001072    0.000001643   -0.000012129
     37        1          -0.000002255    0.000007702    0.000000721
     38        1          -0.000012010    0.000004987   -0.000004855
     39        1           0.000000236    0.000011904   -0.000033597
     40        1           0.000040275   -0.000017248   -0.000002903
     41        1          -0.000020697    0.000011955   -0.000018199
     42        1           0.000013814    0.000022745    0.000033999
     43        1          -0.000007285   -0.000021693    0.000002892
     44        8          -0.000097201    0.000015691   -0.000177853
     45        1           0.000115178    0.000000055   -0.000022938
     46        1           0.000133238   -0.000006024   -0.000104740
     47       29           0.000050670    0.000011885    0.000104960
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000001865   -0.000000748    0.000002336
     50        1          -0.000004213   -0.000003376   -0.000003002
     51        1           0.000004575    0.000008687   -0.000011515
     52        6          -0.000024822   -0.000172359   -0.000137167
     53        1           0.000050806    0.000080788    0.000020343
     54        1           0.000019369    0.000004152    0.000050343
     55        6          -0.000045197   -0.000058919    0.000039801
     56        1           0.000019328    0.000025615   -0.000000489
     57        1          -0.000009338    0.000032837   -0.000003497
     58        6           0.000100123    0.000052595    0.000090862
     59        8          -0.000078176   -0.000074863   -0.000075755
     60        7           0.000045110    0.000092907    0.000054337
     61        1          -0.000012827   -0.000059074    0.000017365
     62        1          -0.000016127   -0.000002907   -0.000047044
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000177853 RMS     0.000046988

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000189119 RMS     0.000033321
 Search for a local minimum.
 Step number  18 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18
 DE= -2.72D-06 DEPred=-2.19D-06 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 5.04D-02 DXNew= 9.4962D-01 1.5106D-01
 Trust test= 1.24D+00 RLast= 5.04D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00039   0.00116   0.00175   0.00231   0.00231
     Eigenvalues ---    0.00241   0.00244   0.00380   0.00423   0.00697
     Eigenvalues ---    0.00783   0.00827   0.00895   0.01476   0.01517
     Eigenvalues ---    0.01714   0.01753   0.01853   0.01870   0.01908
     Eigenvalues ---    0.02003   0.02063   0.02127   0.02251   0.02280
     Eigenvalues ---    0.02301   0.02371   0.02403   0.02563   0.02838
     Eigenvalues ---    0.03048   0.03279   0.03434   0.03669   0.03966
     Eigenvalues ---    0.04033   0.04236   0.04365   0.04477   0.04639
     Eigenvalues ---    0.04705   0.04805   0.05008   0.05167   0.05304
     Eigenvalues ---    0.05324   0.05342   0.05390   0.05403   0.05404
     Eigenvalues ---    0.05486   0.05523   0.05534   0.05544   0.05684
     Eigenvalues ---    0.05712   0.06448   0.07083   0.08290   0.08557
     Eigenvalues ---    0.08675   0.08926   0.09137   0.09405   0.09535
     Eigenvalues ---    0.11168   0.11568   0.11791   0.12257   0.12405
     Eigenvalues ---    0.12429   0.12598   0.12786   0.12921   0.13030
     Eigenvalues ---    0.13402   0.14900   0.15410   0.15723   0.15984
     Eigenvalues ---    0.15989   0.15995   0.15996   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16009   0.16017   0.16029   0.16035
     Eigenvalues ---    0.16052   0.16216   0.16329   0.16792   0.19288
     Eigenvalues ---    0.19880   0.20811   0.21665   0.22033   0.22186
     Eigenvalues ---    0.22411   0.22489   0.22857   0.22977   0.23244
     Eigenvalues ---    0.23845   0.24134   0.24799   0.25010   0.25810
     Eigenvalues ---    0.26785   0.27313   0.27435   0.27584   0.28043
     Eigenvalues ---    0.28339   0.30249   0.30831   0.31259   0.31734
     Eigenvalues ---    0.32198   0.33732   0.33840   0.33885   0.33888
     Eigenvalues ---    0.33891   0.33907   0.33933   0.33935   0.33963
     Eigenvalues ---    0.33994   0.34041   0.34065   0.34081   0.34095
     Eigenvalues ---    0.34112   0.34118   0.34127   0.34132   0.34148
     Eigenvalues ---    0.34236   0.34295   0.34351   0.34479   0.35953
     Eigenvalues ---    0.36199   0.36334   0.36408   0.37747   0.38706
     Eigenvalues ---    0.40099   0.42345   0.42665   0.43333   0.44898
     Eigenvalues ---    0.45208   0.45451   0.45582   0.45655   0.46829
     Eigenvalues ---    0.49240   0.49712   0.50410   0.50792   0.54391
     Eigenvalues ---    0.54731   0.56935   0.72181   0.761341000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-8.79569520D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.92162   -0.44099   -0.68767   -0.03209    0.23913
 Iteration  1 RMS(Cart)=  0.00596483 RMS(Int)=  0.00008637
 Iteration  2 RMS(Cart)=  0.00013319 RMS(Int)=  0.00001378
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00001378
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00008   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00008   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00001   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972  -0.00004   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383  -0.00001   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00003   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089  -0.00001   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00004   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00002   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00005   0.00000   0.00000   0.00000   6.94882
    R1        2.91775   0.00001   0.00006   0.00000   0.00009   2.91783
    R2        2.07095  -0.00006   0.00004  -0.00005  -0.00001   2.07094
    R3        2.07114   0.00005  -0.00015   0.00006  -0.00010   2.07104
    R4        2.07524  -0.00001  -0.00002  -0.00001  -0.00003   2.07521
    R5        2.93783   0.00005  -0.00019   0.00008  -0.00011   2.93772
    R6        2.07447   0.00000   0.00000  -0.00001   0.00000   2.07447
    R7        2.07477   0.00001   0.00000   0.00000   0.00000   2.07478
    R8        2.85812  -0.00001   0.00003  -0.00004  -0.00001   2.85811
    R9        2.06745   0.00000   0.00001  -0.00001   0.00000   2.06745
   R10        2.07196  -0.00001   0.00004  -0.00002   0.00002   2.07198
   R11        2.37914   0.00001  -0.00035  -0.00007  -0.00040   2.37874
   R12        2.57125  -0.00005   0.00028  -0.00004   0.00026   2.57151
   R13        4.92464   0.00014   0.02235   0.01512   0.03745   4.96209
   R14        1.97060   0.00010  -0.00041  -0.00022  -0.00062   1.96997
   R15        2.93796  -0.00002   0.00007  -0.00003   0.00003   2.93799
   R16        2.07182   0.00000   0.00000   0.00000   0.00001   2.07183
   R17        2.07052   0.00000   0.00000   0.00000  -0.00001   2.07051
   R18        2.07632   0.00000   0.00001   0.00000   0.00001   2.07633
   R19        2.84370  -0.00004   0.00011  -0.00004   0.00007   2.84378
   R20        2.06938   0.00001   0.00001   0.00000   0.00000   2.06939
   R21        2.07826   0.00001  -0.00005   0.00003  -0.00002   2.07824
   R22        2.62177   0.00001   0.00004   0.00001   0.00006   2.62183
   R23        2.65483  -0.00004   0.00010  -0.00004   0.00006   2.65489
   R24        2.65864   0.00004  -0.00015   0.00005  -0.00010   2.65854
   R25        2.04298   0.00000   0.00007   0.00005   0.00012   2.04310
   R26        2.58173  -0.00001   0.00007  -0.00004   0.00004   2.58177
   R27        1.91289   0.00001  -0.00002   0.00000  -0.00001   1.91287
   R28        2.54106   0.00006  -0.00006   0.00006   0.00000   2.54106
   R29        2.03395  -0.00001   0.00002  -0.00001   0.00000   2.03395
   R30        3.81588  -0.00008  -0.00015  -0.00036  -0.00051   3.81537
   R31        2.93461  -0.00001  -0.00015   0.00002  -0.00014   2.93447
   R32        2.07405   0.00001  -0.00001   0.00001   0.00000   2.07405
   R33        2.07210   0.00000   0.00003   0.00000   0.00003   2.07212
   R34        2.07142  -0.00001   0.00002  -0.00001   0.00001   2.07143
   R35        2.83696  -0.00001   0.00002   0.00000   0.00001   2.83697
   R36        2.07048  -0.00003   0.00003  -0.00003   0.00000   2.07048
   R37        2.07516   0.00004  -0.00001   0.00003   0.00001   2.07518
   R38        2.61726   0.00002  -0.00017   0.00002  -0.00016   2.61711
   R39        2.65322  -0.00003   0.00028  -0.00004   0.00024   2.65346
   R40        2.64557  -0.00004   0.00016  -0.00001   0.00014   2.64571
   R41        2.03590  -0.00001   0.00001   0.00000   0.00001   2.03592
   R42        2.58906   0.00000  -0.00013  -0.00002  -0.00014   2.58892
   R43        1.91458   0.00000  -0.00001   0.00000  -0.00001   1.91456
   R44        2.53713   0.00004  -0.00011   0.00003  -0.00009   2.53704
   R45        2.03755  -0.00001   0.00001  -0.00001   0.00000   2.03755
   R46        3.74331  -0.00002   0.00027  -0.00010   0.00017   3.74348
   R47        2.85654  -0.00002   0.00171   0.00049   0.00220   2.85874
   R48        1.85621   0.00006  -0.00009  -0.00005  -0.00013   1.85608
   R49        3.54549   0.00012   0.00081   0.00035   0.00117   3.54666
   R50        3.93270   0.00006  -0.00136   0.00062  -0.00075   3.93195
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07512  -0.00001  -0.00001  -0.00001  -0.00001   2.07511
   R53        2.07163   0.00000   0.00001  -0.00001   0.00001   2.07164
   R54        2.91416   0.00005  -0.00007   0.00010   0.00001   2.91417
   R55        2.07497   0.00009  -0.00006   0.00008   0.00002   2.07499
   R56        2.06969  -0.00005   0.00006  -0.00003   0.00003   2.06972
   R57        2.94665  -0.00005  -0.00018   0.00003  -0.00016   2.94649
   R58        2.07385  -0.00003   0.00003  -0.00002   0.00001   2.07385
   R59        2.07011  -0.00001   0.00001  -0.00003  -0.00002   2.07009
   R60        2.86918   0.00002   0.00000   0.00006   0.00005   2.86923
   R61        2.43052  -0.00006   0.00025  -0.00003   0.00022   2.43074
   R62        2.55069  -0.00004  -0.00014   0.00001  -0.00013   2.55056
   R63        1.92443  -0.00004   0.00018   0.00002   0.00020   1.92463
   R64        1.91226   0.00001   0.00000   0.00001   0.00000   1.91227
    A1        1.94698   0.00001  -0.00033   0.00007  -0.00027   1.94671
    A2        1.92999   0.00001  -0.00015  -0.00001  -0.00016   1.92982
    A3        1.92676  -0.00003   0.00019  -0.00006   0.00012   1.92688
    A4        1.89298  -0.00001   0.00019  -0.00004   0.00016   1.89313
    A5        1.88377   0.00002  -0.00012   0.00008  -0.00003   1.88373
    A6        1.88141   0.00000   0.00023  -0.00003   0.00021   1.88162
    A7        1.96771   0.00006  -0.00033   0.00005  -0.00029   1.96742
    A8        1.91588  -0.00002   0.00020  -0.00007   0.00013   1.91601
    A9        1.92118  -0.00001  -0.00010   0.00004  -0.00005   1.92113
   A10        1.88976  -0.00001   0.00004  -0.00002   0.00002   1.88979
   A11        1.89701  -0.00003   0.00024  -0.00003   0.00022   1.89723
   A12        1.86941   0.00001  -0.00004   0.00002  -0.00002   1.86939
   A13        1.91125  -0.00003   0.00022  -0.00022   0.00000   1.91125
   A14        1.93243   0.00001  -0.00008   0.00005  -0.00003   1.93240
   A15        1.91100   0.00000   0.00020   0.00000   0.00020   1.91120
   A16        1.90889   0.00001  -0.00009   0.00007  -0.00002   1.90887
   A17        1.89819   0.00002  -0.00015   0.00005  -0.00010   1.89809
   A18        1.90172   0.00000  -0.00011   0.00005  -0.00006   1.90165
   A19        2.15783  -0.00001   0.00030  -0.00003   0.00027   2.15810
   A20        1.99936   0.00005  -0.00013  -0.00005  -0.00020   1.99917
   A21        2.12372  -0.00004  -0.00017   0.00008  -0.00008   2.12364
   A22        1.73570   0.00003  -0.00162  -0.00160  -0.00327   1.73244
   A23        1.93599   0.00004   0.00000   0.00049   0.00050   1.93649
   A24        1.93937   0.00001  -0.00005   0.00003  -0.00003   1.93934
   A25        1.91915  -0.00003   0.00007  -0.00006   0.00002   1.91917
   A26        1.95546  -0.00001   0.00007  -0.00002   0.00005   1.95551
   A27        1.88802   0.00001  -0.00002   0.00001  -0.00002   1.88801
   A28        1.88833   0.00000   0.00006  -0.00001   0.00005   1.88838
   A29        1.87094   0.00002  -0.00013   0.00005  -0.00008   1.87086
   A30        1.97747   0.00008  -0.00004   0.00008   0.00005   1.97752
   A31        1.91346   0.00000  -0.00012   0.00008  -0.00004   1.91343
   A32        1.90796  -0.00003   0.00006  -0.00006  -0.00001   1.90796
   A33        1.88409  -0.00003  -0.00005  -0.00003  -0.00008   1.88401
   A34        1.92106  -0.00003   0.00015  -0.00009   0.00005   1.92111
   A35        1.85574   0.00002  -0.00001   0.00002   0.00002   1.85576
   A36        2.31389  -0.00009   0.00008  -0.00010  -0.00002   2.31388
   A37        2.13412   0.00006  -0.00008   0.00006  -0.00003   2.13409
   A38        1.83469   0.00003  -0.00001   0.00005   0.00003   1.83473
   A39        1.90341  -0.00002  -0.00002  -0.00006  -0.00007   1.90333
   A40        2.25317  -0.00002   0.00019  -0.00004   0.00016   2.25332
   A41        2.12641   0.00004  -0.00018   0.00010  -0.00009   2.12632
   A42        1.90474  -0.00001  -0.00003   0.00002  -0.00001   1.90473
   A43        2.18645   0.00002  -0.00009   0.00003  -0.00005   2.18640
   A44        2.19194  -0.00001   0.00012  -0.00005   0.00007   2.19201
   A45        1.91065   0.00002  -0.00005  -0.00002  -0.00007   1.91058
   A46        2.16989  -0.00003   0.00006  -0.00006   0.00000   2.16988
   A47        2.20244   0.00002  -0.00002   0.00008   0.00006   2.20250
   A48        1.87114  -0.00003   0.00012   0.00001   0.00013   1.87128
   A49        2.21051   0.00005   0.00068   0.00022   0.00085   2.21136
   A50        2.16150  -0.00002  -0.00031  -0.00038  -0.00064   2.16085
   A51        1.94432  -0.00002   0.00013  -0.00006   0.00007   1.94439
   A52        1.93185   0.00001   0.00014  -0.00002   0.00012   1.93198
   A53        1.92675   0.00001  -0.00006   0.00006  -0.00001   1.92674
   A54        1.89262   0.00000  -0.00014   0.00002  -0.00012   1.89251
   A55        1.88159   0.00000   0.00000   0.00001   0.00001   1.88160
   A56        1.88483  -0.00001  -0.00008  -0.00001  -0.00009   1.88474
   A57        1.93665  -0.00001   0.00026  -0.00010   0.00015   1.93680
   A58        1.91073   0.00002   0.00003   0.00006   0.00009   1.91082
   A59        1.91863   0.00000   0.00000  -0.00001   0.00000   1.91863
   A60        1.90588  -0.00001   0.00028   0.00000   0.00028   1.90616
   A61        1.92959   0.00002  -0.00047   0.00007  -0.00040   1.92919
   A62        1.86071  -0.00001  -0.00011  -0.00001  -0.00012   1.86060
   A63        2.28892  -0.00001   0.00081  -0.00007   0.00073   2.28964
   A64        2.15325   0.00002  -0.00069   0.00008  -0.00059   2.15265
   A65        1.83340  -0.00001  -0.00002  -0.00001  -0.00003   1.83336
   A66        1.90613   0.00003   0.00001  -0.00001   0.00000   1.90613
   A67        2.26579   0.00001   0.00008   0.00009   0.00017   2.26596
   A68        2.11121  -0.00004  -0.00009  -0.00008  -0.00017   2.11104
   A69        1.90388   0.00000  -0.00005   0.00004  -0.00001   1.90387
   A70        2.18863  -0.00003   0.00001  -0.00009  -0.00008   2.18854
   A71        2.19036   0.00003   0.00004   0.00005   0.00009   2.19045
   A72        1.90502   0.00001   0.00008  -0.00004   0.00004   1.90506
   A73        2.17358   0.00000  -0.00007   0.00004  -0.00002   2.17355
   A74        2.20457  -0.00002  -0.00001   0.00000  -0.00001   2.20456
   A75        1.87621  -0.00003  -0.00002   0.00001   0.00000   1.87620
   A76        2.15225   0.00000  -0.00079   0.00010  -0.00072   2.15154
   A77        2.24659   0.00003   0.00077  -0.00011   0.00068   2.24728
   A78        1.70221   0.00002   0.00258   0.00102   0.00361   1.70582
   A79        2.25226  -0.00008  -0.00124  -0.00028  -0.00152   2.25074
   A80        2.00976   0.00004  -0.00087  -0.00023  -0.00110   2.00866
   A81        1.86911  -0.00005  -0.00810  -0.00436  -0.01241   1.85670
   A82        1.69247   0.00000  -0.00023  -0.00005  -0.00026   1.69220
   A83        1.83508   0.00002   0.00168   0.00061   0.00227   1.83736
   A84        2.05744  -0.00005  -0.00211  -0.00112  -0.00323   2.05421
   A85        2.60646  -0.00002  -0.00037  -0.00063  -0.00100   2.60546
   A86        1.60980  -0.00005   0.00006   0.00015   0.00019   1.60999
   A87        1.67198   0.00007  -0.00054   0.00041  -0.00010   1.67187
   A88        1.88111   0.00000  -0.00001   0.00001  -0.00001   1.88110
   A89        1.88102   0.00001  -0.00007   0.00003  -0.00003   1.88098
   A90        1.94654   0.00001   0.00008   0.00000   0.00008   1.94662
   A91        1.88175   0.00001   0.00003   0.00002   0.00004   1.88180
   A92        1.94636   0.00000  -0.00001   0.00002   0.00001   1.94636
   A93        1.92444  -0.00002  -0.00001  -0.00008  -0.00009   1.92435
   A94        1.91230  -0.00003  -0.00003  -0.00013  -0.00017   1.91213
   A95        1.91217  -0.00004  -0.00010  -0.00006  -0.00016   1.91200
   A96        1.99607   0.00009   0.00025   0.00010   0.00036   1.99642
   A97        1.86445   0.00002  -0.00028   0.00000  -0.00027   1.86418
   A98        1.88786  -0.00003   0.00010  -0.00005   0.00005   1.88790
   A99        1.88632  -0.00001   0.00002   0.00014   0.00016   1.88648
   A100       1.92426   0.00001   0.00044  -0.00003   0.00041   1.92467
   A101       1.92534   0.00002  -0.00005  -0.00002  -0.00006   1.92528
   A102       1.88839  -0.00008  -0.00003  -0.00011  -0.00016   1.88823
   A103       1.89059   0.00000  -0.00007   0.00007  -0.00001   1.89058
   A104       1.93618   0.00002  -0.00018   0.00004  -0.00013   1.93605
   A105       1.89914   0.00003  -0.00011   0.00005  -0.00005   1.89908
   A106       2.09235   0.00012  -0.00007   0.00014   0.00009   2.09244
   A107       2.07781  -0.00005   0.00019  -0.00004   0.00014   2.07795
   A108       2.11094  -0.00008  -0.00017  -0.00006  -0.00023   2.11071
   A109       2.31541   0.00019   0.00085  -0.00011   0.00071   2.31611
   A110       2.08126   0.00003  -0.00033   0.00000  -0.00033   2.08094
   A111       2.11626   0.00003  -0.00007   0.00011   0.00004   2.11631
   A112       2.06641  -0.00006   0.00029  -0.00008   0.00021   2.06661
   A113       2.98759   0.00001   0.00376   0.00260   0.00634   2.99392
   A114       3.14235   0.00001   0.00128  -0.00054   0.00074   3.14308
    D1        1.08180  -0.00001   0.00083  -0.00049   0.00034   1.08213
    D2       -3.09309   0.00000   0.00079  -0.00053   0.00026  -3.09282
    D3       -1.03953  -0.00001   0.00081  -0.00052   0.00029  -1.03924
    D4       -1.02647  -0.00001   0.00091  -0.00048   0.00043  -1.02604
    D5        1.08184   0.00000   0.00087  -0.00051   0.00036   1.08220
    D6        3.13539  -0.00001   0.00089  -0.00051   0.00039   3.13578
    D7       -3.10696   0.00000   0.00059  -0.00039   0.00020  -3.10676
    D8       -0.99866   0.00001   0.00056  -0.00042   0.00013  -0.99853
    D9        1.05490   0.00000   0.00057  -0.00042   0.00015   1.05505
   D10       -1.00552   0.00000   0.00052  -0.00058  -0.00006  -1.00558
   D11        1.10072   0.00000   0.00051  -0.00060  -0.00009   1.10063
   D12       -3.08530   0.00000   0.00045  -0.00051  -0.00006  -3.08536
   D13       -3.12868   0.00000   0.00046  -0.00051  -0.00005  -3.12873
   D14       -1.02244   0.00000   0.00045  -0.00053  -0.00009  -1.02253
   D15        1.07473   0.00000   0.00038  -0.00044  -0.00006   1.07467
   D16        1.12945   0.00001   0.00035  -0.00051  -0.00016   1.12930
   D17       -3.04749   0.00001   0.00034  -0.00053  -0.00020  -3.04769
   D18       -0.95033   0.00001   0.00028  -0.00044  -0.00016  -0.95049
   D19       -1.15888   0.00000  -0.00042   0.00001  -0.00042  -1.15930
   D20        1.91127   0.00002  -0.00047  -0.00007  -0.00055   1.91072
   D21        3.00381   0.00000  -0.00041   0.00004  -0.00037   3.00344
   D22       -0.20922   0.00002  -0.00046  -0.00004  -0.00051  -0.20972
   D23        0.92878  -0.00002  -0.00014  -0.00009  -0.00023   0.92855
   D24       -2.28425   0.00001  -0.00018  -0.00017  -0.00037  -2.28462
   D25       -3.05626   0.00006   0.00247   0.00129   0.00374  -3.05252
   D26        0.16170   0.00003   0.00252   0.00138   0.00389   0.16558
   D27       -3.03002  -0.00006  -0.00038  -0.00120  -0.00159  -3.03160
   D28        0.04169  -0.00003  -0.00040  -0.00129  -0.00170   0.03998
   D29       -0.67033   0.00002  -0.00555  -0.00249  -0.00804  -0.67836
   D30       -0.56276   0.00003  -0.00679  -0.00323  -0.01003  -0.57279
   D31        1.67349   0.00005  -0.00475  -0.00177  -0.00655   1.66694
   D32       -1.00817  -0.00001   0.00078  -0.00033   0.00045  -1.00772
   D33        1.09771   0.00000   0.00060  -0.00026   0.00035   1.09806
   D34        3.12557   0.00000   0.00057  -0.00022   0.00035   3.12592
   D35       -3.09798  -0.00001   0.00079  -0.00032   0.00048  -3.09750
   D36       -0.99210   0.00000   0.00062  -0.00025   0.00038  -0.99172
   D37        1.03577   0.00001   0.00058  -0.00021   0.00038   1.03614
   D38        1.10648  -0.00001   0.00087  -0.00033   0.00053   1.10701
   D39       -3.07082   0.00000   0.00069  -0.00026   0.00043  -3.07039
   D40       -1.04295   0.00000   0.00065  -0.00022   0.00043  -1.04253
   D41        2.16013   0.00001   0.00083   0.00015   0.00100   2.16112
   D42       -0.94283   0.00000   0.00127   0.00024   0.00152  -0.94131
   D43        0.03769  -0.00001   0.00105   0.00002   0.00107   0.03876
   D44       -3.06527  -0.00003   0.00148   0.00011   0.00159  -3.06367
   D45       -1.98086   0.00000   0.00100   0.00006   0.00107  -1.97979
   D46        1.19937  -0.00001   0.00143   0.00015   0.00159   1.20096
   D47       -3.09216  -0.00003   0.00034  -0.00035  -0.00001  -3.09218
   D48        0.07103  -0.00002   0.00105  -0.00060   0.00040   0.07144
   D49        0.01559  -0.00002  -0.00004  -0.00042  -0.00047   0.01512
   D50       -3.10439  -0.00001   0.00067  -0.00068  -0.00006  -3.10445
   D51        3.10116   0.00001  -0.00017   0.00055   0.00037   3.10152
   D52       -0.02941   0.00001  -0.00010   0.00020   0.00010  -0.02931
   D53       -0.01097   0.00001   0.00016   0.00061   0.00077  -0.01020
   D54       -3.14154   0.00000   0.00023   0.00026   0.00050  -3.14104
   D55       -0.01478   0.00002  -0.00009   0.00008   0.00001  -0.01477
   D56        2.83320   0.00001   0.00156  -0.00051   0.00109   2.83429
   D57        3.10708   0.00001  -0.00074   0.00031  -0.00036   3.10671
   D58       -0.32813   0.00001   0.00092  -0.00028   0.00071  -0.32742
   D59        0.09661   0.00001   0.03643   0.01939   0.05585   0.15245
   D60        0.00207   0.00000  -0.00022  -0.00059  -0.00079   0.00128
   D61       -3.11910  -0.00001   0.00022  -0.00018   0.00005  -3.11905
   D62        3.13259   0.00001  -0.00029  -0.00024  -0.00052   3.13207
   D63        0.01143   0.00000   0.00015   0.00018   0.00032   0.01175
   D64        0.00769  -0.00001   0.00019   0.00031   0.00048   0.00817
   D65       -2.85058  -0.00002  -0.00161   0.00076  -0.00086  -2.85144
   D66        3.12838   0.00000  -0.00026  -0.00011  -0.00038   3.12799
   D67        0.27011  -0.00001  -0.00206   0.00033  -0.00172   0.26839
   D68       -3.08902   0.00004  -0.00288  -0.00131  -0.00413  -3.09315
   D69        0.42657   0.00006  -0.00382  -0.00097  -0.00472   0.42185
   D70       -1.40887  -0.00002  -0.00332  -0.00137  -0.00463  -1.41350
   D71       -0.28676   0.00004  -0.00086  -0.00191  -0.00271  -0.28947
   D72       -3.05435   0.00005  -0.00180  -0.00156  -0.00330  -3.05765
   D73        1.39340  -0.00003  -0.00130  -0.00197  -0.00322   1.39018
   D74       -1.04982  -0.00001   0.00021   0.00009   0.00029  -1.04953
   D75        3.12852   0.00001  -0.00033   0.00012  -0.00021   3.12832
   D76        1.09010   0.00000  -0.00021   0.00010  -0.00011   1.08998
   D77        1.05748  -0.00001   0.00022   0.00006   0.00028   1.05775
   D78       -1.04736   0.00000  -0.00032   0.00010  -0.00022  -1.04759
   D79       -3.08579   0.00000  -0.00021   0.00008  -0.00013  -3.08592
   D80       -3.13977  -0.00001   0.00017   0.00008   0.00024  -3.13953
   D81        1.03857   0.00001  -0.00037   0.00011  -0.00026   1.03832
   D82       -0.99985   0.00000  -0.00026   0.00009  -0.00016  -1.00002
   D83       -1.43107   0.00000  -0.00278   0.00069  -0.00208  -1.43315
   D84        1.55743   0.00000  -0.00179   0.00066  -0.00112   1.55631
   D85        0.67664   0.00000  -0.00239   0.00069  -0.00170   0.67494
   D86       -2.61805   0.00001  -0.00140   0.00067  -0.00073  -2.61878
   D87        2.71856  -0.00001  -0.00263   0.00072  -0.00191   2.71665
   D88       -0.57613   0.00000  -0.00164   0.00069  -0.00094  -0.57707
   D89        2.99402   0.00003   0.00080  -0.00015   0.00065   2.99468
   D90       -0.15876   0.00001   0.00078   0.00003   0.00081  -0.15795
   D91       -0.01531   0.00002   0.00000  -0.00013  -0.00013  -0.01544
   D92        3.11509   0.00001  -0.00002   0.00005   0.00003   3.11512
   D93       -3.01271  -0.00004  -0.00071  -0.00026  -0.00096  -3.01367
   D94        0.15466  -0.00002  -0.00070  -0.00014  -0.00084   0.15383
   D95        0.00969  -0.00004   0.00015  -0.00028  -0.00014   0.00955
   D96       -3.10613  -0.00001   0.00015  -0.00016  -0.00001  -3.10614
   D97        0.01561   0.00000  -0.00015   0.00050   0.00035   0.01596
   D98       -2.99995  -0.00002   0.00009   0.00047   0.00057  -2.99938
   D99       -3.11596   0.00001  -0.00014   0.00034   0.00021  -3.11575
   D100       0.15167  -0.00001   0.00011   0.00031   0.00042   0.15210
   D101      -0.00028   0.00004  -0.00025   0.00061   0.00036   0.00008
   D102      -3.13659   0.00003  -0.00078   0.00027  -0.00051  -3.13710
   D103       3.11550   0.00002  -0.00026   0.00049   0.00023   3.11574
   D104      -0.02081   0.00000  -0.00079   0.00015  -0.00064  -0.02145
   D105      -0.00927  -0.00003   0.00025  -0.00068  -0.00043  -0.00970
   D106       2.99728  -0.00001  -0.00017  -0.00063  -0.00080   2.99647
   D107       3.12693  -0.00001   0.00079  -0.00033   0.00046   3.12738
   D108      -0.14972   0.00001   0.00037  -0.00028   0.00009  -0.14963
   D109       1.55275  -0.00004  -0.00386  -0.00015  -0.00400   1.54874
   D110      -2.35248  -0.00004  -0.00054   0.00018  -0.00036  -2.35284
   D111      -0.51447   0.00001  -0.00170   0.00097  -0.00073  -0.51519
   D112      -1.43457  -0.00006  -0.00346  -0.00020  -0.00365  -1.43822
   D113       0.94338  -0.00006  -0.00014   0.00013  -0.00001   0.94338
   D114       2.78140  -0.00001  -0.00130   0.00092  -0.00038   2.78102
   D115       0.51574  -0.00005   0.00202   0.00092   0.00293   0.51867
   D116      -1.92458   0.00002   0.00207   0.00057   0.00261  -1.92197
   D117      -1.36696   0.00001   0.00713   0.00310   0.01025  -1.35672
   D118       2.56574   0.00001   0.00411   0.00292   0.00705   2.57279
   D119       0.74420  -0.00001   0.00513   0.00222   0.00738   0.75158
   D120       0.80695   0.00000   0.00902   0.00423   0.01327   0.82022
   D121      -1.54354   0.00001   0.00600   0.00405   0.01007  -1.53346
   D122       2.91811  -0.00001   0.00702   0.00335   0.01040   2.92851
   D123       1.94517   0.00009  -0.00038   0.00039   0.00002   1.94520
   D124      -2.60848   0.00005  -0.00087   0.00027  -0.00058  -2.60906
   D125       0.01599   0.00004  -0.00137  -0.00023  -0.00159   0.01440
   D126       3.10149  -0.00001   0.00154  -0.00054   0.00100   3.10249
   D127       1.06137   0.00001   0.00196  -0.00044   0.00152   1.06290
   D128      -1.05911  -0.00001   0.00183  -0.00064   0.00119  -1.05792
   D129      -1.07760  -0.00001   0.00157  -0.00052   0.00105  -1.07655
   D130      -3.11771   0.00001   0.00198  -0.00041   0.00157  -3.11614
   D131       1.04499  -0.00001   0.00186  -0.00062   0.00124   1.04623
   D132       1.01235  -0.00001   0.00159  -0.00053   0.00105   1.01340
   D133      -1.02776   0.00001   0.00200  -0.00043   0.00157  -1.02619
   D134       3.13494  -0.00001   0.00187  -0.00063   0.00124   3.13617
   D135       0.99802   0.00001  -0.00210   0.00049  -0.00161   0.99641
   D136      -1.08934  -0.00001  -0.00226   0.00044  -0.00182  -1.09116
   D137       3.11823   0.00000  -0.00207   0.00045  -0.00162   3.11661
   D138       3.13397   0.00000  -0.00189   0.00034  -0.00155   3.13243
   D139       1.04662  -0.00001  -0.00205   0.00029  -0.00176   1.04486
   D140      -1.02900  -0.00001  -0.00187   0.00031  -0.00156  -1.03056
   D141      -1.13662   0.00001  -0.00215   0.00039  -0.00176  -1.13838
   D142       3.05921  -0.00001  -0.00231   0.00034  -0.00197   3.05724
   D143       0.98359   0.00000  -0.00213   0.00036  -0.00177   0.98182
   D144       1.33918   0.00002  -0.00031   0.00243   0.00213   1.34131
   D145      -1.73370   0.00003   0.00043   0.00166   0.00210  -1.73160
   D146      -2.83117   0.00000   0.00010   0.00235   0.00245  -2.82872
   D147       0.37914   0.00001   0.00084   0.00157   0.00242   0.38155
   D148      -0.75297   0.00003  -0.00017   0.00249   0.00233  -0.75064
   D149       2.45734   0.00004   0.00057   0.00172   0.00230   2.45964
   D150      -2.45631   0.00009  -0.00210  -0.00165  -0.00373  -2.46004
   D151       0.61524   0.00008  -0.00284  -0.00085  -0.00368   0.61156
   D152       2.92584   0.00003  -0.00064   0.00028  -0.00036   2.92548
   D153      -0.00282   0.00001  -0.00006   0.00008   0.00003  -0.00279
   D154      -0.14628   0.00003   0.00011  -0.00052  -0.00041  -0.14669
   D155      -3.07494   0.00001   0.00069  -0.00071  -0.00002  -3.07496
         Item               Value     Threshold  Converged?
 Maximum Force            0.000191     0.000450     YES
 RMS     Force            0.000033     0.000300     YES
 Maximum Displacement     0.028416     0.001800     NO 
 RMS     Displacement     0.006061     0.001200     NO 
 Predicted change in Energy=-2.987678D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.241214    0.305086    1.301307
      2          6           0       -5.218721    0.682020    0.167070
      3          6           0       -5.141521   -0.293221   -1.041090
      4          6           0       -3.727349   -0.322963   -1.576559
      5          8           0       -3.169133    0.661798   -2.127156
      6          8           0       -3.057726   -1.483768   -1.340189
      7          6           0       -1.457268    4.643558    1.931460
      8          6           0       -1.472857    4.352381    0.404332
      9          6           0       -0.512038    3.268913   -0.004979
     10          6           0       -0.681822    2.071390   -0.684703
     11          7           0        0.852997    3.313037    0.324410
     12          6           0        1.460800    2.177967   -0.132457
     13          7           0        0.552332    1.398805   -0.745428
     14          6           0        5.921423    0.908318    1.895731
     15          6           0        5.886143   -0.485257    1.211576
     16          6           0        4.793217   -0.552068    0.184528
     17          6           0        3.435746   -0.795090    0.311804
     18          7           0        4.973695   -0.186985   -1.159265
     19          6           0        3.760118   -0.203436   -1.794766
     20          7           0        2.808781   -0.562813   -0.918279
     21          1           0       -3.199039    0.348175    0.965152
     22          1           0       -4.446758   -0.707733    1.666072
     23          1           0       -4.352263    0.995882    2.147719
     24          1           0       -6.248456    0.678017    0.547482
     25          1           0       -5.009528    1.699665   -0.188004
     26          1           0       -5.437890   -1.303227   -0.742766
     27          1           0       -5.812092    0.054648   -1.835769
     28          1           0       -1.689412    3.740465    2.508131
     29          1           0       -2.205643    5.406025    2.174505
     30          1           0       -0.483596    5.025079    2.268582
     31          1           0       -2.478411    4.044754    0.098699
     32          1           0       -1.252769    5.279324   -0.145038
     33          1           0       -1.575326    1.665487   -1.138364
     34          1           0        1.308612    4.063074    0.828898
     35          1           0        2.503664    1.950299    0.005630
     36          1           0        6.102250    1.708200    1.166288
     37          1           0        4.973223    1.113130    2.406933
     38          1           0        6.723546    0.947380    2.641805
     39          1           0        5.717782   -1.259618    1.968197
     40          1           0        6.859944   -0.701598    0.752435
     41          1           0        2.870433   -1.120849    1.169130
     42          1           0        5.862710    0.029804   -1.594137
     43          1           0        3.612212    0.033448   -2.836198
     44          8           0       -0.668190   -1.087388   -2.132621
     45          1           0       -2.061198   -1.406202   -1.636242
     46          1           0       -0.923373   -0.482611   -2.863261
     47         29           0        0.841622   -0.557638   -1.151674
     48          6           0       -2.498447   -2.028477    3.749742
     49          1           0       -3.062750   -2.964120    3.858524
     50          1           0       -1.745179   -1.996468    4.548111
     51          1           0       -3.194483   -1.197158    3.911712
     52          6           0       -1.849656   -1.917652    2.355146
     53          1           0       -1.328643   -0.955067    2.267581
     54          1           0       -2.629634   -1.926723    1.586301
     55          6           0       -0.832510   -3.052729    2.026253
     56          1           0       -1.316465   -4.033884    2.112802
     57          1           0        0.010716   -3.021847    2.724833
     58          6           0       -0.310345   -2.827878    0.618378
     59          8           0        0.571870   -1.917703    0.399697
     60          7           0       -0.842289   -3.537307   -0.399186
     61          1           0       -0.637257   -3.261891   -1.358032
     62          1           0       -1.577335   -4.214202   -0.239429
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846935      0.1020973      0.0873699
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.5383154360 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20001 LenP2D=   75355.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000137    0.000029   -0.000073 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97487993     A.U. after   14 cycles
            NFock= 14  Conv=0.44D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20001 LenP2D=   75355.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000034679    0.000013781    0.000074535
      3        6          -0.000047589   -0.000036160   -0.000180324
      4        6          -0.000001706   -0.000178398    0.000135432
      5        8          -0.000104352    0.000131089    0.000010980
      6        8          -0.000091352    0.000170904    0.000024408
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000042399   -0.000080242    0.000028497
      9        6           0.000077852    0.000004342    0.000127636
     10        6          -0.000069296    0.000022520   -0.000047025
     11        7          -0.000026189    0.000015078   -0.000097949
     12        6           0.000015226    0.000009585    0.000111704
     13        7           0.000047452   -0.000095305   -0.000128051
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000035675   -0.000042681    0.000003704
     16        6           0.000135444    0.000026986   -0.000099536
     17        6          -0.000030392    0.000061722   -0.000007742
     18        7          -0.000028987   -0.000008241    0.000057103
     19        6           0.000024062   -0.000038311   -0.000045965
     20        7          -0.000106009    0.000026781    0.000095722
     21        1          -0.000060094   -0.000032713    0.000021388
     22        1          -0.000012634   -0.000073337    0.000041169
     23        1          -0.000031355   -0.000002099   -0.000002457
     24        1           0.000004943   -0.000006029    0.000010934
     25        1          -0.000005741   -0.000000642   -0.000022072
     26        1          -0.000003028    0.000003721    0.000008756
     27        1          -0.000002764    0.000009341    0.000028355
     28        1           0.000001199    0.000001955    0.000001058
     29        1          -0.000012408   -0.000000361   -0.000023505
     30        1           0.000011480   -0.000017817   -0.000008553
     31        1           0.000006055   -0.000010739   -0.000027353
     32        1           0.000034613    0.000011344    0.000000488
     33        1          -0.000036452    0.000013815    0.000055789
     34        1           0.000025318    0.000006131   -0.000006299
     35        1          -0.000012967    0.000029904    0.000009072
     36        1           0.000005839   -0.000000930   -0.000014659
     37        1          -0.000002839   -0.000005461    0.000001432
     38        1          -0.000013512    0.000007969   -0.000009770
     39        1          -0.000023839    0.000016073   -0.000041767
     40        1           0.000051292   -0.000013124    0.000012933
     41        1          -0.000010506    0.000002079   -0.000016961
     42        1           0.000015489    0.000022645    0.000025944
     43        1          -0.000005256   -0.000030396    0.000003112
     44        8          -0.000053117    0.000087096   -0.000184899
     45        1           0.000188611   -0.000042057   -0.000012226
     46        1           0.000070782   -0.000033558   -0.000074107
     47       29          -0.000014504   -0.000003012    0.000083028
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000002593   -0.000002245   -0.000004470
     50        1          -0.000005575   -0.000006369    0.000000313
     51        1           0.000008795    0.000011484   -0.000008494
     52        6          -0.000080392   -0.000135823   -0.000143529
     53        1           0.000061569    0.000076341    0.000012181
     54        1           0.000042356   -0.000031785    0.000072446
     55        6          -0.000000061   -0.000047987    0.000017247
     56        1          -0.000009048    0.000043815    0.000003876
     57        1          -0.000008024    0.000015722   -0.000004221
     58        6           0.000205534    0.000111287    0.000056388
     59        8          -0.000134577   -0.000183559    0.000052231
     60        7           0.000049528    0.000072245    0.000023480
     61        1          -0.000026420   -0.000062130    0.000040537
     62        1          -0.000012799    0.000001788   -0.000053007
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000205534 RMS     0.000059073

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000170313 RMS     0.000040131
 Search for a local minimum.
 Step number  19 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14   15   16
                                                     17   18   19
 DE= -3.04D-06 DEPred=-2.99D-06 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 7.68D-02 DXNew= 9.4962D-01 2.3026D-01
 Trust test= 1.02D+00 RLast= 7.68D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00031   0.00115   0.00174   0.00231   0.00231
     Eigenvalues ---    0.00243   0.00245   0.00373   0.00427   0.00633
     Eigenvalues ---    0.00746   0.00804   0.00863   0.01468   0.01511
     Eigenvalues ---    0.01722   0.01744   0.01855   0.01873   0.01909
     Eigenvalues ---    0.02000   0.02073   0.02117   0.02252   0.02280
     Eigenvalues ---    0.02311   0.02350   0.02405   0.02548   0.02828
     Eigenvalues ---    0.03091   0.03279   0.03421   0.03666   0.03970
     Eigenvalues ---    0.04050   0.04259   0.04380   0.04461   0.04647
     Eigenvalues ---    0.04708   0.04812   0.05015   0.05166   0.05299
     Eigenvalues ---    0.05322   0.05341   0.05391   0.05394   0.05404
     Eigenvalues ---    0.05486   0.05522   0.05533   0.05548   0.05692
     Eigenvalues ---    0.05748   0.06435   0.06926   0.08287   0.08545
     Eigenvalues ---    0.08679   0.08926   0.09139   0.09437   0.09531
     Eigenvalues ---    0.11149   0.11686   0.11893   0.12223   0.12400
     Eigenvalues ---    0.12492   0.12555   0.12833   0.12936   0.13299
     Eigenvalues ---    0.13473   0.15037   0.15446   0.15791   0.15982
     Eigenvalues ---    0.15988   0.15993   0.15997   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16010   0.16019   0.16030   0.16042
     Eigenvalues ---    0.16053   0.16161   0.16270   0.17057   0.19291
     Eigenvalues ---    0.19917   0.20792   0.21704   0.22071   0.22279
     Eigenvalues ---    0.22436   0.22568   0.22872   0.22989   0.23256
     Eigenvalues ---    0.23851   0.24498   0.24845   0.24988   0.25706
     Eigenvalues ---    0.26829   0.27310   0.27470   0.27621   0.28048
     Eigenvalues ---    0.28340   0.30253   0.30746   0.30911   0.31707
     Eigenvalues ---    0.32172   0.33733   0.33840   0.33886   0.33889
     Eigenvalues ---    0.33891   0.33908   0.33933   0.33936   0.33964
     Eigenvalues ---    0.33994   0.34042   0.34059   0.34081   0.34095
     Eigenvalues ---    0.34113   0.34120   0.34125   0.34129   0.34148
     Eigenvalues ---    0.34239   0.34296   0.34351   0.34481   0.35947
     Eigenvalues ---    0.36193   0.36318   0.36391   0.37227   0.38546
     Eigenvalues ---    0.39966   0.41962   0.42662   0.43043   0.44885
     Eigenvalues ---    0.45220   0.45451   0.45582   0.45654   0.46788
     Eigenvalues ---    0.48961   0.49727   0.50623   0.50827   0.54403
     Eigenvalues ---    0.54835   0.55982   0.73088   0.767211000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-1.03430564D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.53497    0.20373   -1.18237    0.06165    0.38202
 Iteration  1 RMS(Cart)=  0.00516309 RMS(Int)=  0.00008299
 Iteration  2 RMS(Cart)=  0.00011238 RMS(Int)=  0.00001034
 Iteration  3 RMS(Cart)=  0.00000017 RMS(Int)=  0.00001034
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00009   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00013   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00007   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972  -0.00004   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00001   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00000   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089  -0.00003   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00004   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00003   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00005   0.00000   0.00000   0.00000   6.94882
    R1        2.91783  -0.00002   0.00009  -0.00009   0.00001   2.91784
    R2        2.07094  -0.00006  -0.00007  -0.00003  -0.00010   2.07084
    R3        2.07104   0.00008  -0.00005   0.00007   0.00001   2.07106
    R4        2.07521   0.00000  -0.00002   0.00001  -0.00002   2.07519
    R5        2.93772   0.00006  -0.00002   0.00004   0.00003   2.93775
    R6        2.07447   0.00000   0.00000   0.00000   0.00000   2.07447
    R7        2.07478   0.00000   0.00000   0.00000   0.00000   2.07478
    R8        2.85811   0.00000  -0.00001  -0.00001  -0.00002   2.85809
    R9        2.06745   0.00000   0.00000   0.00000   0.00000   2.06745
   R10        2.07198  -0.00002   0.00001  -0.00002  -0.00001   2.07197
   R11        2.37874   0.00006  -0.00028  -0.00006  -0.00032   2.37842
   R12        2.57151  -0.00010   0.00018  -0.00008   0.00012   2.57163
   R13        4.96209   0.00015   0.02339   0.01566   0.03903   5.00112
   R14        1.96997   0.00011  -0.00021  -0.00016  -0.00037   1.96960
   R15        2.93799  -0.00003   0.00000  -0.00001  -0.00001   2.93798
   R16        2.07183   0.00000   0.00001  -0.00001   0.00001   2.07184
   R17        2.07051   0.00000  -0.00001   0.00000  -0.00001   2.07051
   R18        2.07633   0.00000   0.00000   0.00001   0.00000   2.07634
   R19        2.84378  -0.00005   0.00003  -0.00004  -0.00001   2.84377
   R20        2.06939   0.00001   0.00001  -0.00001   0.00000   2.06939
   R21        2.07824   0.00002  -0.00001   0.00003   0.00002   2.07826
   R22        2.62183   0.00001   0.00004   0.00001   0.00005   2.62188
   R23        2.65489  -0.00005   0.00002  -0.00005  -0.00004   2.65485
   R24        2.65854   0.00007  -0.00007   0.00008   0.00001   2.65855
   R25        2.04310   0.00000   0.00007   0.00005   0.00012   2.04322
   R26        2.58177  -0.00004   0.00006  -0.00005   0.00000   2.58177
   R27        1.91287   0.00001   0.00000   0.00000   0.00000   1.91288
   R28        2.54106   0.00008   0.00002   0.00005   0.00007   2.54113
   R29        2.03395  -0.00002   0.00000  -0.00001  -0.00001   2.03394
   R30        3.81537  -0.00005  -0.00049  -0.00033  -0.00082   3.81455
   R31        2.93447   0.00000  -0.00017   0.00006  -0.00011   2.93437
   R32        2.07405   0.00001   0.00000   0.00000   0.00001   2.07406
   R33        2.07212   0.00000   0.00003   0.00000   0.00002   2.07215
   R34        2.07143  -0.00002   0.00000  -0.00001  -0.00001   2.07142
   R35        2.83697  -0.00003   0.00001  -0.00004  -0.00003   2.83694
   R36        2.07048  -0.00004  -0.00002  -0.00001  -0.00003   2.07045
   R37        2.07518   0.00004   0.00005   0.00001   0.00006   2.07523
   R38        2.61711   0.00006  -0.00012   0.00004  -0.00009   2.61702
   R39        2.65346  -0.00008   0.00018  -0.00009   0.00009   2.65355
   R40        2.64571  -0.00006   0.00005  -0.00002   0.00003   2.64574
   R41        2.03592  -0.00001   0.00000   0.00001   0.00001   2.03592
   R42        2.58892   0.00003  -0.00009   0.00000  -0.00009   2.58884
   R43        1.91456   0.00001   0.00000   0.00000   0.00000   1.91456
   R44        2.53704   0.00005  -0.00004   0.00004   0.00000   2.53704
   R45        2.03755  -0.00001  -0.00001   0.00000  -0.00001   2.03754
   R46        3.74348  -0.00003   0.00013  -0.00017  -0.00005   3.74343
   R47        2.85874  -0.00007   0.00142   0.00036   0.00178   2.86052
   R48        1.85608   0.00005  -0.00003  -0.00008  -0.00011   1.85597
   R49        3.54666   0.00008   0.00088   0.00017   0.00105   3.54771
   R50        3.93195   0.00015  -0.00068   0.00098   0.00029   3.93224
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07511   0.00000  -0.00001  -0.00001  -0.00002   2.07510
   R53        2.07164   0.00000   0.00000   0.00000   0.00000   2.07164
   R54        2.91417   0.00005   0.00006   0.00009   0.00013   2.91430
   R55        2.07499   0.00010   0.00008   0.00006   0.00014   2.07513
   R56        2.06972  -0.00008   0.00003  -0.00008  -0.00005   2.06967
   R57        2.94649  -0.00003  -0.00026   0.00012  -0.00014   2.94635
   R58        2.07385  -0.00003  -0.00002  -0.00002  -0.00004   2.07382
   R59        2.07009  -0.00001  -0.00004  -0.00003  -0.00007   2.07002
   R60        2.86923   0.00002   0.00005   0.00003   0.00008   2.86931
   R61        2.43074  -0.00017   0.00011  -0.00008   0.00003   2.43076
   R62        2.55056  -0.00002  -0.00011   0.00003  -0.00008   2.55049
   R63        1.92463  -0.00006   0.00009   0.00000   0.00009   1.92472
   R64        1.91227   0.00000   0.00001  -0.00001   0.00001   1.91227
    A1        1.94671   0.00003  -0.00018   0.00009  -0.00010   1.94661
    A2        1.92982   0.00002  -0.00009  -0.00003  -0.00013   1.92969
    A3        1.92688  -0.00004   0.00004  -0.00007  -0.00004   1.92684
    A4        1.89313  -0.00002   0.00003  -0.00001   0.00002   1.89316
    A5        1.88373   0.00002   0.00004   0.00010   0.00014   1.88388
    A6        1.88162   0.00000   0.00018  -0.00007   0.00012   1.88173
    A7        1.96742   0.00007  -0.00012   0.00001  -0.00012   1.96730
    A8        1.91601  -0.00003   0.00009   0.00000   0.00008   1.91610
    A9        1.92113   0.00000  -0.00006   0.00000  -0.00006   1.92108
   A10        1.88979  -0.00001   0.00006   0.00005   0.00011   1.88990
   A11        1.89723  -0.00004   0.00008  -0.00010  -0.00003   1.89720
   A12        1.86939   0.00001  -0.00004   0.00006   0.00001   1.86940
   A13        1.91125  -0.00005  -0.00004  -0.00025  -0.00028   1.91097
   A14        1.93240   0.00002  -0.00003   0.00010   0.00006   1.93246
   A15        1.91120  -0.00002   0.00013  -0.00010   0.00004   1.91123
   A16        1.90887   0.00002   0.00002   0.00008   0.00010   1.90897
   A17        1.89809   0.00003  -0.00004   0.00010   0.00006   1.89815
   A18        1.90165   0.00000  -0.00004   0.00007   0.00003   1.90169
   A19        2.15810  -0.00004   0.00019  -0.00014   0.00006   2.15817
   A20        1.99917   0.00007  -0.00003  -0.00003  -0.00007   1.99909
   A21        2.12364  -0.00003  -0.00018   0.00019   0.00001   2.12365
   A22        1.73244  -0.00001  -0.00185  -0.00200  -0.00388   1.72855
   A23        1.93649   0.00009   0.00035   0.00088   0.00124   1.93773
   A24        1.93934   0.00001  -0.00002   0.00003   0.00000   1.93934
   A25        1.91917  -0.00003  -0.00003  -0.00005  -0.00008   1.91909
   A26        1.95551  -0.00001   0.00001  -0.00002   0.00000   1.95551
   A27        1.88801   0.00001   0.00000   0.00001   0.00001   1.88802
   A28        1.88838   0.00000   0.00002  -0.00001   0.00000   1.88838
   A29        1.87086   0.00003   0.00002   0.00005   0.00007   1.87093
   A30        1.97752   0.00007   0.00023   0.00002   0.00026   1.97778
   A31        1.91343   0.00001   0.00001   0.00012   0.00013   1.91356
   A32        1.90796  -0.00003  -0.00006  -0.00008  -0.00015   1.90780
   A33        1.88401  -0.00003  -0.00012   0.00002  -0.00010   1.88391
   A34        1.92111  -0.00004  -0.00008  -0.00010  -0.00018   1.92093
   A35        1.85576   0.00001   0.00002   0.00002   0.00004   1.85580
   A36        2.31388  -0.00009  -0.00021  -0.00001  -0.00022   2.31366
   A37        2.13409   0.00004   0.00017   0.00000   0.00016   2.13425
   A38        1.83473   0.00005   0.00005   0.00003   0.00008   1.83480
   A39        1.90333  -0.00003  -0.00005  -0.00005  -0.00010   1.90324
   A40        2.25332  -0.00004   0.00006  -0.00006   0.00001   2.25333
   A41        2.12632   0.00007  -0.00002   0.00010   0.00008   2.12640
   A42        1.90473   0.00000  -0.00005   0.00004  -0.00001   1.90472
   A43        2.18640   0.00002   0.00001   0.00002   0.00003   2.18642
   A44        2.19201  -0.00002   0.00004  -0.00006  -0.00002   2.19199
   A45        1.91058   0.00002  -0.00003  -0.00001  -0.00003   1.91055
   A46        2.16988  -0.00004  -0.00007  -0.00003  -0.00009   2.16979
   A47        2.20250   0.00002   0.00008   0.00005   0.00013   2.20263
   A48        1.87128  -0.00004   0.00007   0.00000   0.00006   1.87134
   A49        2.21136   0.00006   0.00055   0.00015   0.00067   2.21203
   A50        2.16085  -0.00003  -0.00024  -0.00037  -0.00057   2.16028
   A51        1.94439  -0.00002   0.00002  -0.00005  -0.00004   1.94436
   A52        1.93198  -0.00001   0.00015  -0.00007   0.00008   1.93206
   A53        1.92674   0.00002   0.00003   0.00005   0.00008   1.92682
   A54        1.89251   0.00001  -0.00014   0.00006  -0.00008   1.89243
   A55        1.88160   0.00000   0.00001   0.00001   0.00002   1.88162
   A56        1.88474   0.00000  -0.00007   0.00000  -0.00007   1.88467
   A57        1.93680  -0.00004   0.00018  -0.00020  -0.00002   1.93678
   A58        1.91082   0.00003   0.00006   0.00003   0.00009   1.91090
   A59        1.91863   0.00000   0.00005   0.00001   0.00007   1.91870
   A60        1.90616  -0.00002   0.00016  -0.00007   0.00009   1.90625
   A61        1.92919   0.00004  -0.00031   0.00019  -0.00013   1.92906
   A62        1.86060  -0.00001  -0.00015   0.00005  -0.00010   1.86050
   A63        2.28964  -0.00009   0.00057  -0.00029   0.00027   2.28992
   A64        2.15265   0.00009  -0.00039   0.00022  -0.00017   2.15248
   A65        1.83336   0.00000  -0.00003   0.00001  -0.00002   1.83334
   A66        1.90613   0.00002   0.00007  -0.00004   0.00003   1.90616
   A67        2.26596   0.00001   0.00017   0.00004   0.00021   2.26617
   A68        2.11104  -0.00003  -0.00024   0.00000  -0.00024   2.11080
   A69        1.90387  -0.00001  -0.00006   0.00006   0.00000   1.90387
   A70        2.18854  -0.00002  -0.00012  -0.00004  -0.00016   2.18838
   A71        2.19045   0.00003   0.00019  -0.00002   0.00017   2.19062
   A72        1.90506   0.00001   0.00010  -0.00008   0.00002   1.90508
   A73        2.17355   0.00000  -0.00002   0.00004   0.00002   2.17357
   A74        2.20456  -0.00002  -0.00007   0.00004  -0.00003   2.20453
   A75        1.87620  -0.00004  -0.00008   0.00006  -0.00002   1.87619
   A76        2.15154   0.00005  -0.00067   0.00015  -0.00053   2.15101
   A77        2.24728  -0.00001   0.00077  -0.00026   0.00052   2.24780
   A78        1.70582  -0.00001   0.00243   0.00116   0.00361   1.70943
   A79        2.25074  -0.00008  -0.00201  -0.00030  -0.00231   2.24843
   A80        2.00866   0.00008  -0.00072  -0.00010  -0.00083   2.00783
   A81        1.85670   0.00000  -0.00727  -0.00465  -0.01187   1.84484
   A82        1.69220   0.00002  -0.00009  -0.00002  -0.00010   1.69210
   A83        1.83736  -0.00001   0.00124   0.00056   0.00179   1.83915
   A84        2.05421  -0.00001  -0.00233  -0.00095  -0.00329   2.05092
   A85        2.60546  -0.00003  -0.00041  -0.00077  -0.00119   2.60427
   A86        1.60999  -0.00008  -0.00015   0.00010  -0.00006   1.60993
   A87        1.67187   0.00011   0.00024   0.00058   0.00083   1.67271
   A88        1.88110   0.00000   0.00000   0.00001   0.00000   1.88110
   A89        1.88098   0.00001  -0.00001   0.00003   0.00002   1.88100
   A90        1.94662   0.00000   0.00011  -0.00003   0.00008   1.94670
   A91        1.88180   0.00000   0.00005   0.00001   0.00005   1.88185
   A92        1.94636   0.00001  -0.00001   0.00000  -0.00001   1.94636
   A93        1.92435  -0.00002  -0.00013  -0.00002  -0.00015   1.92420
   A94        1.91213  -0.00003  -0.00034  -0.00004  -0.00037   1.91176
   A95        1.91200  -0.00004  -0.00001  -0.00012  -0.00013   1.91188
   A96        1.99642   0.00011   0.00023   0.00018   0.00041   1.99683
   A97        1.86418   0.00003  -0.00025   0.00005  -0.00020   1.86398
   A98        1.88790  -0.00004  -0.00004  -0.00002  -0.00005   1.88785
   A99        1.88648  -0.00003   0.00037  -0.00006   0.00031   1.88678
   A100       1.92467  -0.00001   0.00044  -0.00014   0.00030   1.92497
   A101       1.92528   0.00004  -0.00023   0.00008  -0.00015   1.92513
   A102       1.88823  -0.00009  -0.00007  -0.00003  -0.00011   1.88812
   A103       1.89058   0.00000   0.00009   0.00007   0.00016   1.89074
   A104       1.93605   0.00005  -0.00006   0.00003  -0.00003   1.93602
   A105       1.89908   0.00003  -0.00018  -0.00001  -0.00018   1.89890
   A106       2.09244   0.00010   0.00023   0.00007   0.00031   2.09275
   A107       2.07795  -0.00004   0.00004  -0.00008  -0.00005   2.07790
   A108       2.11071  -0.00006  -0.00028  -0.00004  -0.00033   2.11038
   A109       2.31611   0.00014   0.00127  -0.00033   0.00091   2.31702
   A110       2.08094   0.00003  -0.00009  -0.00004  -0.00013   2.08081
   A111       2.11631   0.00004   0.00013   0.00004   0.00017   2.11648
   A112       2.06661  -0.00006  -0.00003  -0.00009  -0.00012   2.06649
   A113       2.99392  -0.00002   0.00429   0.00188   0.00616   3.00008
   A114       3.14308   0.00002   0.00098   0.00058   0.00156   3.14465
    D1        1.08213  -0.00002  -0.00024  -0.00073  -0.00097   1.08117
    D2       -3.09282   0.00000  -0.00018  -0.00066  -0.00084  -3.09366
    D3       -1.03924  -0.00001  -0.00021  -0.00060  -0.00081  -1.04005
    D4       -1.02604  -0.00002  -0.00009  -0.00075  -0.00084  -1.02688
    D5        1.08220   0.00000  -0.00003  -0.00069  -0.00072   1.08148
    D6        3.13578  -0.00001  -0.00006  -0.00062  -0.00068   3.13509
    D7       -3.10676   0.00000  -0.00028  -0.00060  -0.00088  -3.10764
    D8       -0.99853   0.00002  -0.00022  -0.00053  -0.00075  -0.99928
    D9        1.05505   0.00001  -0.00025  -0.00047  -0.00072   1.05433
   D10       -1.00558   0.00000   0.00068   0.00037   0.00104  -1.00454
   D11        1.10063   0.00000   0.00065   0.00037   0.00101   1.10164
   D12       -3.08536   0.00000   0.00067   0.00045   0.00111  -3.08425
   D13       -3.12873   0.00000   0.00060   0.00033   0.00093  -3.12780
   D14       -1.02253   0.00000   0.00057   0.00033   0.00090  -1.02162
   D15        1.07467   0.00000   0.00059   0.00042   0.00100   1.07567
   D16        1.12930   0.00001   0.00058   0.00029   0.00087   1.13016
   D17       -3.04769   0.00001   0.00055   0.00029   0.00084  -3.04684
   D18       -0.95049   0.00001   0.00057   0.00038   0.00094  -0.94955
   D19       -1.15930   0.00001  -0.00012   0.00062   0.00048  -1.15882
   D20        1.91072   0.00003  -0.00036   0.00097   0.00060   1.91132
   D21        3.00344   0.00000  -0.00007   0.00060   0.00053   3.00397
   D22       -0.20972   0.00003  -0.00031   0.00096   0.00065  -0.20908
   D23        0.92855  -0.00002  -0.00001   0.00041   0.00040   0.92895
   D24       -2.28462   0.00000  -0.00025   0.00077   0.00052  -2.28410
   D25       -3.05252   0.00006   0.00251   0.00193   0.00442  -3.04810
   D26        0.16558   0.00002   0.00275   0.00156   0.00430   0.16988
   D27       -3.03160  -0.00005  -0.00141  -0.00069  -0.00211  -3.03371
   D28        0.03998  -0.00002  -0.00163  -0.00035  -0.00199   0.03799
   D29       -0.67836   0.00001  -0.00379  -0.00386  -0.00766  -0.68602
   D30       -0.57279   0.00003  -0.00451  -0.00458  -0.00909  -0.58188
   D31        1.66694   0.00007  -0.00283  -0.00298  -0.00583   1.66111
   D32       -1.00772  -0.00001   0.00006  -0.00046  -0.00040  -1.00813
   D33        1.09806   0.00000   0.00006  -0.00033  -0.00027   1.09780
   D34        3.12592   0.00001   0.00006  -0.00029  -0.00023   3.12569
   D35       -3.09750  -0.00001   0.00009  -0.00046  -0.00037  -3.09787
   D36       -0.99172   0.00000   0.00009  -0.00033  -0.00023  -0.99195
   D37        1.03614   0.00001   0.00009  -0.00029  -0.00019   1.03595
   D38        1.10701  -0.00001   0.00008  -0.00047  -0.00040   1.10661
   D39       -3.07039   0.00000   0.00008  -0.00034  -0.00026  -3.07065
   D40       -1.04253   0.00000   0.00008  -0.00030  -0.00023  -1.04276
   D41        2.16112   0.00003   0.00036   0.00055   0.00091   2.16204
   D42       -0.94131   0.00000  -0.00009   0.00008   0.00001  -0.94131
   D43        0.03876  -0.00001   0.00028   0.00037   0.00065   0.03942
   D44       -3.06367  -0.00004  -0.00016  -0.00010  -0.00026  -3.06393
   D45       -1.97979   0.00001   0.00037   0.00039   0.00076  -1.97903
   D46        1.20096  -0.00002  -0.00007  -0.00008  -0.00015   1.20081
   D47       -3.09218  -0.00002  -0.00029  -0.00042  -0.00072  -3.09289
   D48        0.07144  -0.00001   0.00012  -0.00056  -0.00048   0.07096
   D49        0.01512   0.00001   0.00010   0.00000   0.00008   0.01520
   D50       -3.10445   0.00001   0.00051  -0.00014   0.00032  -3.10413
   D51        3.10152   0.00000   0.00032   0.00000   0.00031   3.10183
   D52       -0.02931   0.00001   0.00027   0.00023   0.00051  -0.02881
   D53       -0.01020  -0.00002  -0.00002  -0.00036  -0.00038  -0.01058
   D54       -3.14104  -0.00001  -0.00006  -0.00012  -0.00018  -3.14122
   D55       -0.01477   0.00001  -0.00014   0.00037   0.00024  -0.01453
   D56        2.83429   0.00000   0.00115  -0.00049   0.00068   2.83497
   D57        3.10671   0.00001  -0.00052   0.00049   0.00002   3.10674
   D58       -0.32742  -0.00001   0.00078  -0.00036   0.00046  -0.32695
   D59        0.15245  -0.00001   0.03131   0.01955   0.05088   0.20333
   D60        0.00128   0.00003  -0.00007   0.00061   0.00055   0.00182
   D61       -3.11905   0.00000   0.00024   0.00009   0.00033  -3.11872
   D62        3.13207   0.00002  -0.00003   0.00037   0.00035   3.13242
   D63        0.01175  -0.00001   0.00028  -0.00014   0.00013   0.01188
   D64        0.00817  -0.00003   0.00013  -0.00060  -0.00048   0.00768
   D65       -2.85144  -0.00003  -0.00127   0.00012  -0.00116  -2.85260
   D66        3.12799   0.00000  -0.00019  -0.00007  -0.00027   3.12773
   D67        0.26839   0.00000  -0.00160   0.00065  -0.00094   0.26744
   D68       -3.09315   0.00003  -0.00171  -0.00133  -0.00300  -3.09615
   D69        0.42185   0.00007  -0.00229  -0.00076  -0.00301   0.41884
   D70       -1.41350  -0.00005  -0.00236  -0.00140  -0.00372  -1.41722
   D71       -0.28947   0.00001  -0.00014  -0.00225  -0.00235  -0.29182
   D72       -3.05765   0.00005  -0.00072  -0.00167  -0.00235  -3.06001
   D73        1.39018  -0.00007  -0.00079  -0.00231  -0.00306   1.38712
   D74       -1.04953  -0.00002  -0.00002   0.00010   0.00008  -1.04945
   D75        3.12832   0.00002  -0.00038   0.00030  -0.00008   3.12823
   D76        1.08998   0.00001  -0.00027   0.00021  -0.00006   1.08993
   D77        1.05775  -0.00002  -0.00009   0.00010   0.00001   1.05777
   D78       -1.04759   0.00001  -0.00044   0.00030  -0.00015  -1.04773
   D79       -3.08592   0.00001  -0.00033   0.00021  -0.00012  -3.08604
   D80       -3.13953  -0.00002  -0.00007   0.00009   0.00003  -3.13950
   D81        1.03832   0.00002  -0.00043   0.00029  -0.00013   1.03818
   D82       -1.00002   0.00001  -0.00031   0.00020  -0.00011  -1.00012
   D83       -1.43315   0.00001  -0.00098   0.00154   0.00056  -1.43259
   D84        1.55631   0.00000   0.00053   0.00088   0.00142   1.55773
   D85        0.67494   0.00000  -0.00069   0.00140   0.00072   0.67565
   D86       -2.61878   0.00000   0.00083   0.00074   0.00157  -2.61721
   D87        2.71665   0.00000  -0.00095   0.00153   0.00058   2.71723
   D88       -0.57707   0.00000   0.00057   0.00087   0.00144  -0.57563
   D89        2.99468   0.00002   0.00127  -0.00035   0.00091   2.99559
   D90       -0.15795   0.00001   0.00122  -0.00050   0.00072  -0.15723
   D91       -0.01544   0.00002  -0.00001   0.00019   0.00019  -0.01525
   D92        3.11512   0.00000  -0.00005   0.00004  -0.00001   3.11511
   D93       -3.01367  -0.00002  -0.00128   0.00059  -0.00069  -3.01437
   D94        0.15383   0.00000  -0.00133   0.00024  -0.00109   0.15273
   D95        0.00955  -0.00003  -0.00005   0.00005   0.00000   0.00955
   D96       -3.10614  -0.00001  -0.00010  -0.00030  -0.00040  -3.10653
   D97        0.01596  -0.00001   0.00006  -0.00037  -0.00031   0.01565
   D98       -2.99938  -0.00002  -0.00017   0.00004  -0.00013  -2.99951
   D99       -3.11575   0.00001   0.00009  -0.00024  -0.00014  -3.11589
   D100       0.15210   0.00000  -0.00014   0.00018   0.00004   0.15214
   D101       0.00008   0.00002   0.00008  -0.00028  -0.00020  -0.00011
   D102      -3.13710   0.00003  -0.00032   0.00008  -0.00024  -3.13734
   D103       3.11574   0.00001   0.00013   0.00007   0.00019   3.11593
   D104      -0.02145   0.00001  -0.00028   0.00043   0.00016  -0.02129
   D105      -0.00970  -0.00001  -0.00008   0.00040   0.00031  -0.00939
   D106       2.99647   0.00001   0.00002  -0.00001   0.00001   2.99648
   D107       3.12738  -0.00001   0.00033   0.00002   0.00035   3.12774
   D108      -0.14963   0.00001   0.00043  -0.00038   0.00005  -0.14958
   D109       1.54874  -0.00001  -0.00418  -0.00008  -0.00426   1.54449
   D110      -2.35284  -0.00005  -0.00180  -0.00009  -0.00189  -2.35473
   D111      -0.51519   0.00001  -0.00178   0.00087  -0.00091  -0.51610
   D112      -1.43822  -0.00003  -0.00437   0.00040  -0.00397  -1.44219
   D113       0.94338  -0.00007  -0.00198   0.00039  -0.00159   0.94178
   D114       2.78102   0.00000  -0.00197   0.00135  -0.00061   2.78041
   D115       0.51867  -0.00004   0.00035   0.00170   0.00204   0.52071
   D116      -1.92197   0.00002   0.00143   0.00116   0.00258  -1.91939
   D117      -1.35672  -0.00003   0.00613   0.00294   0.00908  -1.34764
   D118       2.57279   0.00001   0.00396   0.00311   0.00708   2.57986
   D119       0.75158   0.00000   0.00406   0.00230   0.00637   0.75794
   D120       0.82022  -0.00003   0.00709   0.00445   0.01156   0.83178
   D121      -1.53346   0.00001   0.00492   0.00462   0.00956  -1.52390
   D122       2.92851   0.00000   0.00502   0.00381   0.00885   2.93736
   D123       1.94520   0.00010  -0.00039   0.00120   0.00082   1.94602
   D124      -2.60906   0.00008  -0.00086   0.00112   0.00027  -2.60879
   D125       0.01440   0.00006  -0.00127   0.00049  -0.00077   0.01363
   D126       3.10249  -0.00001   0.00075  -0.00070   0.00006   3.10255
   D127       1.06290   0.00000   0.00125  -0.00067   0.00059   1.06348
   D128      -1.05792  -0.00001   0.00062  -0.00062   0.00000  -1.05793
   D129      -1.07655   0.00000   0.00082  -0.00070   0.00012  -1.07643
   D130      -3.11614   0.00000   0.00132  -0.00068   0.00064  -3.11550
   D131       1.04623   0.00000   0.00068  -0.00063   0.00005   1.04628
   D132       1.01340   0.00000   0.00079  -0.00070   0.00008   1.01348
   D133      -1.02619   0.00000   0.00129  -0.00068   0.00061  -1.02558
   D134       3.13617  -0.00001   0.00065  -0.00063   0.00002   3.13619
   D135       0.99641   0.00001  -0.00029   0.00080   0.00051   0.99692
   D136      -1.09116  -0.00001  -0.00053   0.00074   0.00021  -1.09095
   D137       3.11661   0.00000  -0.00013   0.00072   0.00059   3.11720
   D138       3.13243   0.00001  -0.00059   0.00085   0.00027   3.13270
   D139       1.04486   0.00000  -0.00083   0.00080  -0.00003   1.04483
   D140      -1.03056   0.00000  -0.00043   0.00078   0.00035  -1.03021
   D141      -1.13838   0.00001  -0.00071   0.00088   0.00017  -1.13821
   D142       3.05724   0.00000  -0.00095   0.00082  -0.00013   3.05711
   D143       0.98182   0.00000  -0.00055   0.00080   0.00025   0.98207
   D144       1.34131   0.00003   0.00332   0.00101   0.00434   1.34564
   D145      -1.73160   0.00004   0.00357   0.00194   0.00551  -1.72609
   D146      -2.82872  -0.00002   0.00379   0.00083   0.00462  -2.82410
   D147       0.38155  -0.00001   0.00404   0.00176   0.00579   0.38735
   D148      -0.75064   0.00002   0.00375   0.00094   0.00468  -0.74596
   D149       2.45964   0.00004   0.00399   0.00186   0.00586   2.46549
   D150      -2.46004   0.00012  -0.00205  -0.00109  -0.00313  -2.46316
   D151       0.61156   0.00010  -0.00228  -0.00204  -0.00431   0.60725
   D152       2.92548   0.00002   0.00034  -0.00099  -0.00065   2.92483
   D153      -0.00279   0.00000   0.00028  -0.00049  -0.00021  -0.00301
   D154      -0.14669   0.00002   0.00057  -0.00006   0.00051  -0.14618
   D155      -3.07496   0.00001   0.00050   0.00044   0.00095  -3.07402
         Item               Value     Threshold  Converged?
 Maximum Force            0.000168     0.000450     YES
 RMS     Force            0.000039     0.000300     YES
 Maximum Displacement     0.026208     0.001800     NO 
 RMS     Displacement     0.005238     0.001200     NO 
 Predicted change in Energy=-2.371426D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.242519    0.299309    1.302011
      2          6           0       -5.221458    0.678150    0.169639
      3          6           0       -5.142406   -0.292517   -1.042096
      4          6           0       -3.727951   -0.317746   -1.577024
      5          8           0       -3.171069    0.670033   -2.123158
      6          8           0       -3.056673   -1.478603   -1.345286
      7          6           0       -1.462479    4.640418    1.931251
      8          6           0       -1.472993    4.350977    0.403756
      9          6           0       -0.511860    3.267126   -0.003782
     10          6           0       -0.680675    2.071130   -0.686488
     11          7           0        0.852124    3.309304    0.330092
     12          6           0        1.460234    2.174358   -0.126678
     13          7           0        0.553033    1.397474   -0.744478
     14          6           0        5.919532    0.911728    1.897068
     15          6           0        5.884891   -0.482425    1.214188
     16          6           0        4.792950   -0.550134    0.186172
     17          6           0        3.435261   -0.792384    0.312062
     18          7           0        4.975384   -0.187773   -1.158144
     19          6           0        3.762703   -0.205031   -1.795231
     20          7           0        2.810068   -0.562552   -0.919397
     21          1           0       -3.200742    0.345188    0.965172
     22          1           0       -4.446161   -0.715041    1.663597
     23          1           0       -4.354192    0.987250    2.150649
     24          1           0       -6.251020    0.670454    0.550466
     25          1           0       -5.014684    1.697544   -0.181818
     26          1           0       -5.437194   -1.304112   -0.747622
     27          1           0       -5.813269    0.057213   -1.835702
     28          1           0       -1.697873    3.736981    2.506071
     29          1           0       -2.210757    5.403576    2.172404
     30          1           0       -0.489513    5.020274    2.272276
     31          1           0       -2.477744    4.044745    0.094099
     32          1           0       -1.249940    5.278386   -0.143645
     33          1           0       -1.573118    1.667140   -1.144080
     34          1           0        1.306862    4.057954    0.837428
     35          1           0        2.502351    1.945334    0.014708
     36          1           0        6.100994    1.710919    1.167018
     37          1           0        4.970871    1.117099    2.407213
     38          1           0        6.720932    0.951554    2.643868
     39          1           0        5.715961   -1.256156    1.971300
     40          1           0        6.859087   -0.699213    0.756028
     41          1           0        2.868457   -1.116231    1.169133
     42          1           0        5.865103    0.028112   -1.592023
     43          1           0        3.616247    0.030041   -2.837273
     44          8           0       -0.664884   -1.088962   -2.138414
     45          1           0       -2.060601   -1.400177   -1.641952
     46          1           0       -0.913506   -0.488539   -2.874809
     47         29           0        0.843141   -0.557606   -1.154528
     48          6           0       -2.497869   -2.032067    3.751190
     49          1           0       -3.058221   -2.969816    3.862233
     50          1           0       -1.743876   -1.995568    4.548669
     51          1           0       -3.197125   -1.203302    3.912380
     52          6           0       -1.851031   -1.920901    2.355635
     53          1           0       -1.334105   -0.956193    2.266291
     54          1           0       -2.631921   -1.933873    1.587811
     55          6           0       -0.829525   -3.052016    2.026959
     56          1           0       -1.309009   -4.035217    2.114894
     57          1           0        0.014280   -3.016583    2.724566
     58          6           0       -0.309636   -2.826239    0.618346
     59          8           0        0.572085   -1.915871    0.398403
     60          7           0       -0.844059   -3.534177   -0.398904
     61          1           0       -0.640883   -3.257569   -1.357852
     62          1           0       -1.579322   -4.210715   -0.238614
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1847279      0.1020465      0.0873822
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.3798447877 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20000 LenP2D=   75352.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000260    0.000105   -0.000121 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97488313     A.U. after   17 cycles
            NFock= 17  Conv=0.37D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   20000 LenP2D=   75352.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000034186    0.000028325    0.000065987
      3        6          -0.000043182   -0.000030540   -0.000135554
      4        6           0.000044783   -0.000268926    0.000106184
      5        8          -0.000081826    0.000194162   -0.000019803
      6        8          -0.000098546    0.000189275    0.000012156
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000028135   -0.000060381    0.000018093
      9        6           0.000054477    0.000001730    0.000070291
     10        6          -0.000052516    0.000039844   -0.000080394
     11        7          -0.000031995   -0.000025803   -0.000044846
     12        6           0.000019566    0.000064181    0.000063270
     13        7           0.000057755   -0.000059544   -0.000091993
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000031788   -0.000046483   -0.000002917
     16        6           0.000174926    0.000019173   -0.000157101
     17        6          -0.000056748    0.000018926   -0.000000576
     18        7          -0.000020880   -0.000005581    0.000108894
     19        6          -0.000006402   -0.000051553   -0.000064810
     20        7          -0.000086959    0.000058145    0.000111440
     21        1          -0.000028591   -0.000027578    0.000020995
     22        1          -0.000011870   -0.000058349    0.000042592
     23        1          -0.000025650   -0.000004899    0.000005567
     24        1           0.000005584   -0.000007653    0.000012248
     25        1          -0.000002552   -0.000005667   -0.000021423
     26        1           0.000001134    0.000004207    0.000006548
     27        1          -0.000004595    0.000006327    0.000023728
     28        1           0.000002520    0.000004462    0.000001721
     29        1          -0.000010569    0.000001553   -0.000017246
     30        1           0.000009464   -0.000015627   -0.000007009
     31        1           0.000008358   -0.000004419   -0.000019097
     32        1           0.000023828    0.000013791   -0.000002775
     33        1          -0.000042906   -0.000002853    0.000091074
     34        1           0.000021330   -0.000001342    0.000003241
     35        1          -0.000008084    0.000026050   -0.000003709
     36        1           0.000009498   -0.000002831   -0.000010362
     37        1          -0.000001904   -0.000015843    0.000001273
     38        1          -0.000008453    0.000007280   -0.000009444
     39        1          -0.000033120    0.000011570   -0.000029885
     40        1           0.000037410   -0.000001227    0.000022668
     41        1           0.000007384   -0.000015135   -0.000010121
     42        1           0.000008784    0.000021419    0.000008952
     43        1          -0.000000469   -0.000031167    0.000000412
     44        8          -0.000034409    0.000148508   -0.000125125
     45        1           0.000199331   -0.000052112   -0.000033048
     46        1           0.000027158   -0.000073483   -0.000051010
     47       29          -0.000081285   -0.000024161    0.000052076
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000002059   -0.000002558   -0.000008014
     50        1          -0.000004547   -0.000006642    0.000003485
     51        1           0.000011590    0.000008733   -0.000004910
     52        6          -0.000093694   -0.000036358   -0.000093471
     53        1           0.000043915    0.000036647   -0.000001019
     54        1           0.000035720   -0.000046387    0.000050177
     55        6           0.000070264   -0.000047991    0.000005033
     56        1          -0.000029316    0.000039292    0.000009724
     57        1          -0.000005980   -0.000007198    0.000006813
     58        6           0.000137748    0.000226569   -0.000005958
     59        8          -0.000104988   -0.000243213    0.000152172
     60        7           0.000035864    0.000004702   -0.000016759
     61        1          -0.000023676   -0.000044919    0.000036098
     62        1           0.000001081   -0.000006677   -0.000038399
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000268926 RMS     0.000061316

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000201515 RMS     0.000036496
 Search for a local minimum.
 Step number  20 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20
 DE= -3.19D-06 DEPred=-2.37D-06 R= 1.35D+00
 TightC=F SS=  1.41D+00  RLast= 7.34D-02 DXNew= 9.4962D-01 2.2018D-01
 Trust test= 1.35D+00 RLast= 7.34D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00026   0.00109   0.00174   0.00231   0.00231
     Eigenvalues ---    0.00238   0.00245   0.00363   0.00431   0.00575
     Eigenvalues ---    0.00731   0.00805   0.00872   0.01447   0.01511
     Eigenvalues ---    0.01731   0.01741   0.01858   0.01872   0.01909
     Eigenvalues ---    0.02005   0.02076   0.02098   0.02252   0.02279
     Eigenvalues ---    0.02291   0.02369   0.02485   0.02582   0.02779
     Eigenvalues ---    0.03117   0.03279   0.03413   0.03664   0.03965
     Eigenvalues ---    0.04060   0.04305   0.04392   0.04450   0.04648
     Eigenvalues ---    0.04714   0.04814   0.05021   0.05158   0.05269
     Eigenvalues ---    0.05315   0.05340   0.05382   0.05394   0.05404
     Eigenvalues ---    0.05487   0.05521   0.05534   0.05552   0.05694
     Eigenvalues ---    0.05803   0.06445   0.06644   0.08286   0.08541
     Eigenvalues ---    0.08679   0.08920   0.09141   0.09457   0.09528
     Eigenvalues ---    0.11022   0.11582   0.11893   0.12153   0.12384
     Eigenvalues ---    0.12480   0.12509   0.12883   0.12937   0.13329
     Eigenvalues ---    0.13462   0.15158   0.15525   0.15923   0.15961
     Eigenvalues ---    0.15988   0.15994   0.15997   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16002
     Eigenvalues ---    0.16003   0.16013   0.16018   0.16027   0.16046
     Eigenvalues ---    0.16091   0.16097   0.16378   0.17246   0.19400
     Eigenvalues ---    0.19967   0.20751   0.21687   0.22093   0.22288
     Eigenvalues ---    0.22438   0.22727   0.22896   0.23010   0.23266
     Eigenvalues ---    0.23855   0.24783   0.24915   0.25501   0.25599
     Eigenvalues ---    0.26899   0.27298   0.27454   0.27667   0.28089
     Eigenvalues ---    0.28341   0.29457   0.30295   0.30869   0.31685
     Eigenvalues ---    0.32073   0.33731   0.33840   0.33884   0.33889
     Eigenvalues ---    0.33891   0.33909   0.33934   0.33936   0.33965
     Eigenvalues ---    0.33994   0.34039   0.34057   0.34080   0.34095
     Eigenvalues ---    0.34113   0.34123   0.34129   0.34147   0.34154
     Eigenvalues ---    0.34250   0.34292   0.34350   0.34486   0.35577
     Eigenvalues ---    0.35975   0.36213   0.36359   0.36509   0.38560
     Eigenvalues ---    0.39819   0.41089   0.42644   0.42832   0.44837
     Eigenvalues ---    0.45221   0.45450   0.45581   0.45652   0.46252
     Eigenvalues ---    0.48685   0.49725   0.50325   0.51014   0.54409
     Eigenvalues ---    0.54538   0.55640   0.72838   0.768441000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-9.40840356D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.78459   -0.16967   -1.35508    0.46281    0.27735
 Iteration  1 RMS(Cart)=  0.00603438 RMS(Int)=  0.00009566
 Iteration  2 RMS(Cart)=  0.00012574 RMS(Int)=  0.00000480
 Iteration  3 RMS(Cart)=  0.00000017 RMS(Int)=  0.00000480
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00005   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00010   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00008   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129  -0.00001   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972  -0.00001   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00001   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00003   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089  -0.00003   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00002   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00004   0.00000   0.00000   0.00000   6.94882
    R1        2.91784  -0.00002   0.00002  -0.00005  -0.00002   2.91782
    R2        2.07084  -0.00003  -0.00015   0.00002  -0.00013   2.07071
    R3        2.07106   0.00007   0.00006   0.00004   0.00010   2.07116
    R4        2.07519   0.00000  -0.00003   0.00002  -0.00001   2.07518
    R5        2.93775   0.00006   0.00012   0.00004   0.00016   2.93790
    R6        2.07447   0.00000   0.00000   0.00001   0.00001   2.07448
    R7        2.07478   0.00000   0.00001  -0.00002  -0.00002   2.07476
    R8        2.85809   0.00001  -0.00007   0.00008   0.00002   2.85811
    R9        2.06745   0.00000   0.00000  -0.00002  -0.00002   2.06743
   R10        2.07197  -0.00001  -0.00003   0.00000  -0.00003   2.07194
   R11        2.37842   0.00010  -0.00020  -0.00002  -0.00021   2.37821
   R12        2.57163  -0.00015   0.00002  -0.00015  -0.00012   2.57151
   R13        5.00112   0.00012   0.03226   0.01326   0.04551   5.04663
   R14        1.96960   0.00008  -0.00014  -0.00017  -0.00030   1.96930
   R15        2.93798  -0.00002  -0.00004   0.00001  -0.00004   2.93794
   R16        2.07184   0.00000   0.00001  -0.00002   0.00000   2.07183
   R17        2.07051   0.00000  -0.00001   0.00001   0.00000   2.07051
   R18        2.07634   0.00000   0.00000   0.00000   0.00000   2.07634
   R19        2.84377  -0.00005  -0.00005  -0.00002  -0.00007   2.84370
   R20        2.06939   0.00000   0.00001  -0.00002  -0.00001   2.06938
   R21        2.07826   0.00002   0.00004   0.00001   0.00006   2.07832
   R22        2.62188  -0.00001   0.00005  -0.00002   0.00002   2.62191
   R23        2.65485  -0.00004  -0.00010   0.00001  -0.00008   2.65476
   R24        2.65855   0.00007   0.00007   0.00002   0.00009   2.65864
   R25        2.04322   0.00000   0.00010   0.00002   0.00012   2.04335
   R26        2.58177  -0.00006   0.00000  -0.00005  -0.00005   2.58172
   R27        1.91288   0.00001   0.00001   0.00001   0.00002   1.91290
   R28        2.54113   0.00007   0.00010   0.00004   0.00014   2.54127
   R29        2.03394  -0.00001  -0.00003   0.00001  -0.00002   2.03391
   R30        3.81455  -0.00001  -0.00089  -0.00004  -0.00093   3.81362
   R31        2.93437   0.00002  -0.00010   0.00006  -0.00004   2.93433
   R32        2.07406   0.00001   0.00002  -0.00001   0.00001   2.07407
   R33        2.07215   0.00000   0.00001   0.00000   0.00001   2.07216
   R34        2.07142  -0.00001  -0.00002   0.00000  -0.00003   2.07139
   R35        2.83694  -0.00003  -0.00004   0.00001  -0.00003   2.83691
   R36        2.07045  -0.00002  -0.00006   0.00002  -0.00004   2.07041
   R37        2.07523   0.00002   0.00008  -0.00003   0.00005   2.07528
   R38        2.61702   0.00008  -0.00007   0.00012   0.00005   2.61707
   R39        2.65355  -0.00010   0.00003  -0.00015  -0.00012   2.65343
   R40        2.64574  -0.00005  -0.00003  -0.00004  -0.00007   2.64566
   R41        2.03592  -0.00001   0.00000   0.00000   0.00000   2.03592
   R42        2.58884   0.00005  -0.00006   0.00005  -0.00001   2.58883
   R43        1.91456   0.00001   0.00000   0.00001   0.00001   1.91457
   R44        2.53704   0.00004   0.00004   0.00001   0.00006   2.53710
   R45        2.03754  -0.00001  -0.00001  -0.00001  -0.00003   2.03751
   R46        3.74343  -0.00002  -0.00012  -0.00002  -0.00015   3.74328
   R47        2.86052  -0.00011   0.00109  -0.00009   0.00100   2.86152
   R48        1.85597   0.00003  -0.00006  -0.00010  -0.00015   1.85583
   R49        3.54771   0.00003   0.00092  -0.00003   0.00089   3.54860
   R50        3.93224   0.00017   0.00068   0.00081   0.00149   3.93373
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07510   0.00000  -0.00002   0.00000  -0.00002   2.07508
   R53        2.07164   0.00000   0.00000  -0.00001  -0.00001   2.07163
   R54        2.91430   0.00004   0.00021  -0.00001   0.00020   2.91450
   R55        2.07513   0.00005   0.00022  -0.00006   0.00016   2.07530
   R56        2.06967  -0.00006  -0.00006  -0.00001  -0.00007   2.06960
   R57        2.94635   0.00000  -0.00012   0.00003  -0.00009   2.94626
   R58        2.07382  -0.00002  -0.00007   0.00002  -0.00005   2.07377
   R59        2.07002   0.00000  -0.00009   0.00000  -0.00008   2.06994
   R60        2.86931   0.00002   0.00011   0.00000   0.00011   2.86941
   R61        2.43076  -0.00020  -0.00007  -0.00011  -0.00018   2.43058
   R62        2.55049   0.00003  -0.00004   0.00010   0.00006   2.55055
   R63        1.92472  -0.00005   0.00001   0.00002   0.00003   1.92475
   R64        1.91227   0.00000   0.00001  -0.00001   0.00000   1.91228
    A1        1.94661   0.00003   0.00004   0.00007   0.00011   1.94672
    A2        1.92969   0.00002  -0.00009   0.00000  -0.00009   1.92961
    A3        1.92684  -0.00003  -0.00015   0.00001  -0.00013   1.92671
    A4        1.89316  -0.00002  -0.00007   0.00001  -0.00007   1.89309
    A5        1.88388   0.00001   0.00022   0.00000   0.00022   1.88410
    A6        1.88173  -0.00001   0.00005  -0.00010  -0.00004   1.88169
    A7        1.96730   0.00007   0.00001   0.00002   0.00003   1.96733
    A8        1.91610  -0.00004  -0.00002  -0.00004  -0.00006   1.91604
    A9        1.92108   0.00000   0.00000   0.00002   0.00002   1.92110
   A10        1.88990  -0.00001   0.00009   0.00007   0.00016   1.89006
   A11        1.89720  -0.00004  -0.00010  -0.00011  -0.00021   1.89699
   A12        1.86940   0.00001   0.00002   0.00005   0.00006   1.86947
   A13        1.91097  -0.00004  -0.00047  -0.00001  -0.00048   1.91050
   A14        1.93246   0.00002   0.00010   0.00004   0.00013   1.93259
   A15        1.91123  -0.00002   0.00000  -0.00007  -0.00007   1.91117
   A16        1.90897   0.00001   0.00017   0.00003   0.00020   1.90917
   A17        1.89815   0.00003   0.00011   0.00002   0.00013   1.89829
   A18        1.90169   0.00000   0.00008   0.00000   0.00008   1.90177
   A19        2.15817  -0.00006  -0.00005  -0.00015  -0.00020   2.15797
   A20        1.99909   0.00006   0.00000  -0.00004  -0.00004   1.99906
   A21        2.12365   0.00000   0.00005   0.00017   0.00023   2.12388
   A22        1.72855  -0.00006  -0.00328  -0.00179  -0.00508   1.72347
   A23        1.93773   0.00009   0.00119   0.00066   0.00186   1.93959
   A24        1.93934   0.00001   0.00002   0.00000   0.00002   1.93936
   A25        1.91909  -0.00002  -0.00013   0.00002  -0.00012   1.91898
   A26        1.95551  -0.00001  -0.00004  -0.00002  -0.00006   1.95545
   A27        1.88802   0.00001   0.00002   0.00001   0.00003   1.88805
   A28        1.88838   0.00000  -0.00002  -0.00002  -0.00005   1.88834
   A29        1.87093   0.00002   0.00015   0.00002   0.00017   1.87110
   A30        1.97778   0.00003   0.00039  -0.00005   0.00033   1.97811
   A31        1.91356   0.00001   0.00018   0.00001   0.00020   1.91376
   A32        1.90780  -0.00001  -0.00020   0.00002  -0.00019   1.90762
   A33        1.88391  -0.00001  -0.00014   0.00002  -0.00012   1.88378
   A34        1.92093  -0.00002  -0.00029   0.00002  -0.00027   1.92066
   A35        1.85580   0.00001   0.00005  -0.00001   0.00004   1.85584
   A36        2.31366  -0.00006  -0.00036   0.00000  -0.00036   2.31330
   A37        2.13425   0.00002   0.00030  -0.00005   0.00025   2.13450
   A38        1.83480   0.00004   0.00008   0.00006   0.00014   1.83494
   A39        1.90324  -0.00003  -0.00007  -0.00008  -0.00015   1.90309
   A40        2.25333  -0.00004  -0.00010   0.00000  -0.00009   2.25324
   A41        2.12640   0.00007   0.00017   0.00009   0.00026   2.12666
   A42        1.90472   0.00001   0.00001  -0.00001   0.00000   1.90472
   A43        2.18642   0.00001   0.00007   0.00004   0.00011   2.18653
   A44        2.19199  -0.00002  -0.00008  -0.00003  -0.00011   2.19188
   A45        1.91055   0.00001  -0.00001  -0.00003  -0.00004   1.91051
   A46        2.16979  -0.00003  -0.00016   0.00003  -0.00013   2.16966
   A47        2.20263   0.00001   0.00017   0.00000   0.00017   2.20280
   A48        1.87134  -0.00003   0.00000   0.00004   0.00004   1.87138
   A49        2.21203   0.00004   0.00047   0.00003   0.00048   2.21252
   A50        2.16028  -0.00001  -0.00042  -0.00001  -0.00042   2.15985
   A51        1.94436  -0.00001  -0.00009  -0.00002  -0.00011   1.94424
   A52        1.93206  -0.00002   0.00006  -0.00007  -0.00001   1.93205
   A53        1.92682   0.00001   0.00012   0.00000   0.00012   1.92694
   A54        1.89243   0.00002  -0.00006   0.00009   0.00002   1.89245
   A55        1.88162   0.00000   0.00002   0.00001   0.00003   1.88164
   A56        1.88467   0.00000  -0.00005   0.00000  -0.00005   1.88462
   A57        1.93678  -0.00004  -0.00008  -0.00008  -0.00016   1.93662
   A58        1.91090   0.00002   0.00012  -0.00006   0.00005   1.91096
   A59        1.91870   0.00000   0.00008  -0.00002   0.00006   1.91876
   A60        1.90625  -0.00002   0.00000  -0.00008  -0.00008   1.90618
   A61        1.92906   0.00005  -0.00001   0.00017   0.00016   1.92922
   A62        1.86050   0.00000  -0.00010   0.00007  -0.00003   1.86047
   A63        2.28992  -0.00013   0.00008  -0.00032  -0.00025   2.28967
   A64        2.15248   0.00012   0.00004   0.00025   0.00029   2.15277
   A65        1.83334   0.00001  -0.00003   0.00005   0.00002   1.83336
   A66        1.90616   0.00001   0.00003  -0.00001   0.00003   1.90618
   A67        2.26617  -0.00001   0.00023  -0.00006   0.00017   2.26634
   A68        2.11080  -0.00001  -0.00027   0.00007  -0.00020   2.11060
   A69        1.90387  -0.00001   0.00003  -0.00006  -0.00003   1.90385
   A70        2.18838   0.00000  -0.00023   0.00009  -0.00014   2.18825
   A71        2.19062   0.00001   0.00020  -0.00003   0.00017   2.19079
   A72        1.90508   0.00001  -0.00003   0.00008   0.00005   1.90513
   A73        2.17357   0.00000   0.00007  -0.00007   0.00000   2.17357
   A74        2.20453  -0.00001  -0.00004  -0.00001  -0.00005   2.20448
   A75        1.87619  -0.00003  -0.00001  -0.00006  -0.00007   1.87611
   A76        2.15101   0.00008  -0.00037   0.00027  -0.00010   2.15091
   A77        2.24780  -0.00005   0.00041  -0.00015   0.00026   2.24805
   A78        1.70943  -0.00002   0.00287   0.00097   0.00385   1.71328
   A79        2.24843  -0.00007  -0.00249  -0.00035  -0.00284   2.24558
   A80        2.00783   0.00010  -0.00054   0.00043  -0.00011   2.00772
   A81        1.84484   0.00001  -0.00907  -0.00402  -0.01306   1.83178
   A82        1.69210   0.00003   0.00000   0.00013   0.00013   1.69223
   A83        1.83915  -0.00001   0.00119   0.00056   0.00175   1.84090
   A84        2.05092   0.00001  -0.00281  -0.00072  -0.00353   2.04739
   A85        2.60427  -0.00005  -0.00101  -0.00093  -0.00194   2.60233
   A86        1.60993  -0.00007  -0.00024   0.00022  -0.00003   1.60991
   A87        1.67271   0.00010   0.00124   0.00035   0.00159   1.67430
   A88        1.88110   0.00000   0.00001   0.00001   0.00002   1.88112
   A89        1.88100   0.00001   0.00005   0.00002   0.00008   1.88107
   A90        1.94670  -0.00001   0.00009  -0.00004   0.00005   1.94676
   A91        1.88185   0.00000   0.00005   0.00000   0.00006   1.88191
   A92        1.94636   0.00001  -0.00002   0.00004   0.00002   1.94638
   A93        1.92420  -0.00001  -0.00018  -0.00004  -0.00022   1.92398
   A94        1.91176  -0.00001  -0.00052   0.00015  -0.00037   1.91139
   A95        1.91188  -0.00002  -0.00006   0.00002  -0.00004   1.91183
   A96        1.99683   0.00006   0.00034   0.00000   0.00034   1.99717
   A97        1.86398   0.00003  -0.00016   0.00010  -0.00006   1.86392
   A98        1.88785  -0.00003  -0.00011  -0.00004  -0.00015   1.88770
   A99        1.88678  -0.00003   0.00049  -0.00023   0.00026   1.88705
   A100       1.92497  -0.00003   0.00028  -0.00024   0.00004   1.92501
   A101       1.92513   0.00004  -0.00024   0.00013  -0.00012   1.92502
   A102       1.88812  -0.00007  -0.00009  -0.00006  -0.00016   1.88796
   A103       1.89074   0.00000   0.00022   0.00002   0.00024   1.89098
   A104       1.93602   0.00005   0.00004   0.00007   0.00011   1.93613
   A105       1.89890   0.00002  -0.00021   0.00010  -0.00011   1.89879
   A106       2.09275   0.00004   0.00045  -0.00005   0.00041   2.09315
   A107       2.07790  -0.00002  -0.00014   0.00001  -0.00014   2.07776
   A108       2.11038  -0.00002  -0.00034   0.00007  -0.00027   2.11011
   A109       2.31702   0.00005   0.00110  -0.00046   0.00063   2.31765
   A110       2.08081   0.00002   0.00006  -0.00003   0.00003   2.08083
   A111       2.11648   0.00003   0.00029  -0.00001   0.00028   2.11676
   A112       2.06649  -0.00005  -0.00032   0.00002  -0.00030   2.06619
   A113       3.00008  -0.00001   0.00537   0.00179   0.00716   3.00724
   A114       3.14465   0.00000   0.00050   0.00047   0.00098   3.14563
    D1        1.08117  -0.00001  -0.00168  -0.00027  -0.00195   1.07922
    D2       -3.09366   0.00000  -0.00158  -0.00020  -0.00177  -3.09544
    D3       -1.04005   0.00000  -0.00156  -0.00015  -0.00172  -1.04177
    D4       -1.02688  -0.00002  -0.00156  -0.00032  -0.00188  -1.02875
    D5        1.08148  -0.00001  -0.00145  -0.00025  -0.00170   1.07978
    D6        3.13509  -0.00001  -0.00144  -0.00020  -0.00164   3.13345
    D7       -3.10764   0.00000  -0.00147  -0.00021  -0.00169  -3.10933
    D8       -0.99928   0.00001  -0.00137  -0.00014  -0.00151  -1.00080
    D9        1.05433   0.00001  -0.00136  -0.00010  -0.00146   1.05288
   D10       -1.00454  -0.00001   0.00039  -0.00032   0.00007  -1.00447
   D11        1.10164  -0.00001   0.00037  -0.00027   0.00009   1.10173
   D12       -3.08425  -0.00001   0.00053  -0.00029   0.00024  -3.08401
   D13       -3.12780   0.00000   0.00035  -0.00033   0.00002  -3.12778
   D14       -1.02162   0.00000   0.00032  -0.00028   0.00004  -1.02158
   D15        1.07567   0.00000   0.00049  -0.00030   0.00019   1.07586
   D16        1.13016   0.00001   0.00033  -0.00036  -0.00003   1.13014
   D17       -3.04684   0.00001   0.00031  -0.00031  -0.00001  -3.04685
   D18       -0.94955   0.00001   0.00047  -0.00033   0.00014  -0.94941
   D19       -1.15882   0.00001   0.00035   0.00115   0.00150  -1.15732
   D20        1.91132   0.00003   0.00047   0.00090   0.00137   1.91269
   D21        3.00397   0.00001   0.00041   0.00110   0.00151   3.00548
   D22       -0.20908   0.00002   0.00053   0.00085   0.00138  -0.20770
   D23        0.92895  -0.00002   0.00015   0.00107   0.00122   0.93017
   D24       -2.28410   0.00000   0.00026   0.00082   0.00108  -2.28302
   D25       -3.04810   0.00003   0.00364   0.00095   0.00458  -3.04352
   D26        0.16988   0.00001   0.00352   0.00123   0.00474   0.17462
   D27       -3.03371  -0.00003  -0.00287   0.00005  -0.00282  -3.03653
   D28        0.03799  -0.00001  -0.00276  -0.00021  -0.00297   0.03502
   D29       -0.68602   0.00000  -0.00467  -0.00326  -0.00793  -0.69395
   D30       -0.58188   0.00001  -0.00562  -0.00405  -0.00966  -0.59153
   D31        1.66111   0.00008  -0.00324  -0.00190  -0.00514   1.65596
   D32       -1.00813  -0.00001  -0.00078  -0.00019  -0.00097  -1.00910
   D33        1.09780   0.00000  -0.00057  -0.00019  -0.00076   1.09703
   D34        3.12569   0.00001  -0.00053  -0.00018  -0.00071   3.12498
   D35       -3.09787  -0.00001  -0.00074  -0.00021  -0.00095  -3.09882
   D36       -0.99195   0.00000  -0.00053  -0.00021  -0.00074  -0.99269
   D37        1.03595   0.00001  -0.00048  -0.00020  -0.00069   1.03526
   D38        1.10661  -0.00001  -0.00082  -0.00023  -0.00105   1.10556
   D39       -3.07065   0.00000  -0.00061  -0.00023  -0.00084  -3.07150
   D40       -1.04276   0.00000  -0.00056  -0.00022  -0.00079  -1.04354
   D41        2.16204   0.00001   0.00034  -0.00049  -0.00015   2.16189
   D42       -0.94131   0.00000  -0.00057  -0.00070  -0.00126  -0.94257
   D43        0.03942  -0.00001  -0.00004  -0.00049  -0.00053   0.03889
   D44       -3.06393  -0.00002  -0.00095  -0.00069  -0.00164  -3.06557
   D45       -1.97903   0.00000   0.00014  -0.00050  -0.00036  -1.97939
   D46        1.20081  -0.00001  -0.00077  -0.00070  -0.00147   1.19934
   D47       -3.09289  -0.00001  -0.00114   0.00041  -0.00073  -3.09362
   D48        0.07096  -0.00001  -0.00090  -0.00055  -0.00147   0.06949
   D49        0.01520   0.00001  -0.00034   0.00059   0.00025   0.01545
   D50       -3.10413   0.00000  -0.00010  -0.00037  -0.00049  -3.10462
   D51        3.10183   0.00001   0.00088  -0.00008   0.00079   3.10262
   D52       -0.02881   0.00000   0.00065  -0.00007   0.00058  -0.02823
   D53       -0.01058   0.00000   0.00019  -0.00024  -0.00005  -0.01063
   D54       -3.14122  -0.00001  -0.00004  -0.00022  -0.00026  -3.14148
   D55       -0.01453  -0.00001   0.00037  -0.00074  -0.00036  -0.01489
   D56        2.83497  -0.00001   0.00044  -0.00052  -0.00008   2.83489
   D57        3.10674   0.00000   0.00014   0.00014   0.00031   3.10704
   D58       -0.32695  -0.00001   0.00021   0.00036   0.00059  -0.32636
   D59        0.20333  -0.00002   0.03749   0.01515   0.05264   0.25598
   D60        0.00182   0.00000   0.00003  -0.00022  -0.00018   0.00164
   D61       -3.11872  -0.00001   0.00007  -0.00011  -0.00003  -3.11875
   D62        3.13242   0.00000   0.00026  -0.00023   0.00003   3.13245
   D63        0.01188   0.00000   0.00030  -0.00012   0.00018   0.01206
   D64        0.00768   0.00000  -0.00024   0.00058   0.00033   0.00802
   D65       -2.85260   0.00000  -0.00049   0.00036  -0.00013  -2.85273
   D66        3.12773   0.00001  -0.00029   0.00047   0.00018   3.12790
   D67        0.26744   0.00001  -0.00054   0.00025  -0.00028   0.26716
   D68       -3.09615   0.00001  -0.00153  -0.00112  -0.00263  -3.09878
   D69        0.41884   0.00006  -0.00128  -0.00048  -0.00174   0.41711
   D70       -1.41722  -0.00005  -0.00230  -0.00094  -0.00322  -1.42044
   D71       -0.29182   0.00000  -0.00134  -0.00087  -0.00219  -0.29401
   D72       -3.06001   0.00005  -0.00110  -0.00022  -0.00130  -3.06131
   D73        1.38712  -0.00006  -0.00212  -0.00068  -0.00279   1.38433
   D74       -1.04945  -0.00002  -0.00006   0.00019   0.00012  -1.04933
   D75        3.12823   0.00002  -0.00009   0.00037   0.00028   3.12852
   D76        1.08993   0.00001  -0.00008   0.00034   0.00025   1.09018
   D77        1.05777  -0.00002  -0.00017   0.00024   0.00007   1.05784
   D78       -1.04773   0.00002  -0.00020   0.00042   0.00023  -1.04751
   D79       -3.08604   0.00001  -0.00019   0.00039   0.00020  -3.08584
   D80       -3.13950  -0.00002  -0.00011   0.00019   0.00008  -3.13942
   D81        1.03818   0.00002  -0.00014   0.00038   0.00024   1.03842
   D82       -1.00012   0.00001  -0.00013   0.00034   0.00021  -0.99991
   D83       -1.43259   0.00001   0.00095   0.00218   0.00313  -1.42946
   D84        1.55773   0.00000   0.00186   0.00190   0.00376   1.56150
   D85        0.67565   0.00000   0.00105   0.00200   0.00305   0.67870
   D86       -2.61721  -0.00001   0.00196   0.00172   0.00368  -2.61352
   D87        2.71723   0.00001   0.00092   0.00213   0.00306   2.72029
   D88       -0.57563   0.00000   0.00183   0.00186   0.00369  -0.57194
   D89        2.99559   0.00001   0.00094  -0.00048   0.00046   2.99606
   D90       -0.15723   0.00000   0.00086  -0.00058   0.00027  -0.15695
   D91       -0.01525   0.00000   0.00015  -0.00026  -0.00011  -0.01536
   D92        3.11511   0.00000   0.00007  -0.00036  -0.00030   3.11482
   D93       -3.01437   0.00000  -0.00105   0.00037  -0.00069  -3.01505
   D94        0.15273   0.00001  -0.00124   0.00020  -0.00104   0.15170
   D95        0.00955  -0.00002  -0.00034   0.00012  -0.00022   0.00933
   D96       -3.10653  -0.00001  -0.00052  -0.00005  -0.00057  -3.10710
   D97        0.01565   0.00002   0.00010   0.00031   0.00040   0.01605
   D98       -2.99951   0.00000  -0.00014  -0.00011  -0.00025  -2.99976
   D99       -3.11589   0.00002   0.00017   0.00040   0.00057  -3.11533
   D100       0.15214   0.00001  -0.00007  -0.00001  -0.00009   0.15205
   D101      -0.00011   0.00003   0.00041   0.00007   0.00048   0.00037
   D102      -3.13734   0.00002   0.00022   0.00006   0.00028  -3.13705
   D103       3.11593   0.00002   0.00059   0.00024   0.00083   3.11676
   D104      -0.02129   0.00001   0.00040   0.00023   0.00063  -0.02066
   D105      -0.00939  -0.00003  -0.00031  -0.00023  -0.00054  -0.00993
   D106       2.99648   0.00000  -0.00013   0.00026   0.00013   2.99661
   D107       3.12774  -0.00002  -0.00012  -0.00022  -0.00034   3.12740
   D108      -0.14958   0.00001   0.00006   0.00027   0.00033  -0.14925
   D109       1.54449   0.00002  -0.00363  -0.00028  -0.00391   1.54057
   D110      -2.35473  -0.00003  -0.00232  -0.00021  -0.00253  -2.35726
   D111      -0.51610   0.00002  -0.00075   0.00040  -0.00034  -0.51644
   D112      -1.44219   0.00000  -0.00387  -0.00080  -0.00468  -1.44687
   D113       0.94178  -0.00005  -0.00256  -0.00074  -0.00330   0.93848
   D114       2.78041  -0.00001  -0.00099  -0.00013  -0.00111   2.77930
   D115       0.52071  -0.00001   0.00051   0.00145   0.00195   0.52266
   D116      -1.91939   0.00002   0.00172   0.00072   0.00243  -1.91696
   D117      -1.34764  -0.00005   0.00673   0.00172   0.00845  -1.33919
   D118       2.57986  -0.00001   0.00566   0.00179   0.00746   2.58732
   D119       0.75794  -0.00001   0.00451   0.00124   0.00576   0.76370
   D120       0.83178  -0.00003   0.00811   0.00355   0.01167   0.84346
   D121      -1.52390   0.00001   0.00705   0.00362   0.01068  -1.51322
   D122       2.93736   0.00001   0.00589   0.00307   0.00898   2.94634
   D123       1.94602   0.00008   0.00037   0.00153   0.00190   1.94792
   D124      -2.60879   0.00008  -0.00010   0.00170   0.00161  -2.60718
   D125       0.01363   0.00003  -0.00090   0.00088  -0.00001   0.01363
   D126       3.10255   0.00000  -0.00055  -0.00028  -0.00082   3.10172
   D127       1.06348  -0.00001  -0.00002  -0.00050  -0.00052   1.06297
   D128      -1.05793   0.00000  -0.00085  -0.00021  -0.00106  -1.05899
   D129      -1.07643   0.00000  -0.00049  -0.00026  -0.00075  -1.07718
   D130      -3.11550  -0.00001   0.00004  -0.00048  -0.00044  -3.11593
   D131       1.04628   0.00000  -0.00079  -0.00020  -0.00099   1.04530
   D132       1.01348   0.00000  -0.00055  -0.00025  -0.00081   1.01268
   D133      -1.02558  -0.00001  -0.00002  -0.00047  -0.00050  -1.02608
   D134       3.13619   0.00000  -0.00086  -0.00019  -0.00104   3.13515
   D135       0.99692   0.00000   0.00162   0.00101   0.00263   0.99955
   D136      -1.09095   0.00000   0.00133   0.00106   0.00239  -1.08856
   D137       3.11720   0.00000   0.00178   0.00091   0.00268   3.11988
   D138       3.13270   0.00001   0.00109   0.00118   0.00227   3.13496
   D139       1.04483   0.00001   0.00080   0.00123   0.00203   1.04685
   D140      -1.03021   0.00000   0.00125   0.00108   0.00232  -1.02789
   D141      -1.13821   0.00001   0.00110   0.00116   0.00226  -1.13595
   D142       3.05711   0.00001   0.00081   0.00121   0.00202   3.05913
   D143       0.98207   0.00000   0.00126   0.00106   0.00231   0.98438
   D144       1.34564   0.00004   0.00610   0.00041   0.00651   1.35216
   D145      -1.72609   0.00002   0.00652   0.00003   0.00656  -1.71953
   D146      -2.82410  -0.00001   0.00640   0.00012   0.00652  -2.81758
   D147       0.38735  -0.00003   0.00683  -0.00026   0.00657   0.39391
   D148      -0.74596   0.00002   0.00657   0.00024   0.00681  -0.73915
   D149       2.46549   0.00001   0.00699  -0.00014   0.00685   2.47235
   D150      -2.46316   0.00007  -0.00239  -0.00187  -0.00425  -2.46742
   D151       0.60725   0.00009  -0.00282  -0.00148  -0.00429   0.60296
   D152       2.92483   0.00002   0.00027  -0.00030  -0.00003   2.92480
   D153      -0.00301   0.00000   0.00014  -0.00014   0.00001  -0.00300
   D154      -0.14618   0.00000   0.00067  -0.00068  -0.00001  -0.14619
   D155      -3.07402  -0.00001   0.00054  -0.00051   0.00003  -3.07399
         Item               Value     Threshold  Converged?
 Maximum Force            0.000200     0.000450     YES
 RMS     Force            0.000036     0.000300     YES
 Maximum Displacement     0.029717     0.001800     NO 
 RMS     Displacement     0.006122     0.001200     NO 
 Predicted change in Energy=-2.278354D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.245206    0.292513    1.302363
      2          6           0       -5.225286    0.672423    0.171353
      3          6           0       -5.143152   -0.293557   -1.044025
      4          6           0       -3.728383   -0.311968   -1.578424
      5          8           0       -3.174333    0.680274   -2.119065
      6          8           0       -3.053917   -1.472005   -1.352267
      7          6           0       -1.468710    4.635680    1.933044
      8          6           0       -1.472561    4.349918    0.404847
      9          6           0       -0.510947    3.266048   -0.001362
     10          6           0       -0.678702    2.072066   -0.687870
     11          7           0        0.851923    3.306177    0.337095
     12          6           0        1.460560    2.171949   -0.120669
     13          7           0        0.554608    1.397364   -0.743329
     14          6           0        5.916175    0.912668    1.900832
     15          6           0        5.884270   -0.480918    1.216706
     16          6           0        4.793548   -0.549038    0.187445
     17          6           0        3.435511   -0.790008    0.312321
     18          7           0        4.977744   -0.189392   -1.157295
     19          6           0        3.765783   -0.207208   -1.795723
     20          7           0        2.811799   -0.561918   -0.920168
     21          1           0       -3.203686    0.340978    0.965312
     22          1           0       -4.446971   -0.723151    1.661464
     23          1           0       -4.357985    0.978096    2.152756
     24          1           0       -6.254800    0.660235    0.552204
     25          1           0       -5.021584    1.693653   -0.176522
     26          1           0       -5.434829   -1.307173   -0.753465
     27          1           0       -5.814921    0.057182   -1.836396
     28          1           0       -1.708698    3.731380    2.504592
     29          1           0       -2.216594    5.399806    2.172353
     30          1           0       -0.496546    5.012616    2.279553
     31          1           0       -2.476199    4.045745    0.089624
     32          1           0       -1.245687    5.278452   -0.139125
     33          1           0       -1.570251    1.670049   -1.149081
     34          1           0        1.305757    4.053129    0.847753
     35          1           0        2.502025    1.941802    0.023579
     36          1           0        6.097229    1.712681    1.171575
     37          1           0        4.966662    1.116224    2.410132
     38          1           0        6.716676    0.953121    2.648543
     39          1           0        5.715408   -1.255559    1.972872
     40          1           0        6.859336   -0.696059    0.759553
     41          1           0        2.867410   -1.112016    1.169225
     42          1           0        5.868127    0.025410   -1.590365
     43          1           0        3.620679    0.025684   -2.838428
     44          8           0       -0.660198   -1.088403   -2.145669
     45          1           0       -2.058448   -1.391945   -1.649966
     46          1           0       -0.901701   -0.492618   -2.888073
     47         29           0        0.845186   -0.556324   -1.157238
     48          6           0       -2.499570   -2.037819    3.751830
     49          1           0       -3.054250   -2.978506    3.866456
     50          1           0       -1.744315   -1.994763    4.547776
     51          1           0       -3.203295   -1.212648    3.911969
     52          6           0       -1.856009   -1.926545    2.354655
     53          1           0       -1.345676   -0.958561    2.261866
     54          1           0       -2.638240   -1.946613    1.588402
     55          6           0       -0.827399   -3.051457    2.027087
     56          1           0       -1.300560   -4.037587    2.116136
     57          1           0        0.016279   -3.009645    2.724425
     58          6           0       -0.309188   -2.823661    0.618118
     59          8           0        0.571881   -1.912874    0.397849
     60          7           0       -0.844681   -3.530544   -0.399343
     61          1           0       -0.642819   -3.252712   -1.358233
     62          1           0       -1.579548   -4.207554   -0.239230
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1847455      0.1019715      0.0873818
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3162.0041445884 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19996 LenP2D=   75338.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000484    0.000211   -0.000113 Ang=  -0.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97488633     A.U. after   17 cycles
            NFock= 17  Conv=0.62D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19996 LenP2D=   75338.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000018111    0.000021293    0.000029938
      3        6          -0.000024273   -0.000000397   -0.000040784
      4        6           0.000090902   -0.000237880    0.000075016
      5        8          -0.000037837    0.000183596   -0.000034179
      6        8          -0.000117853    0.000134279   -0.000023075
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000008096   -0.000019898   -0.000000831
      9        6           0.000003860    0.000004264    0.000010060
     10        6          -0.000020301    0.000002176   -0.000035836
     11        7          -0.000014603   -0.000018084   -0.000039552
     12        6          -0.000015996    0.000034268    0.000069681
     13        7           0.000083295    0.000028375   -0.000110240
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000020916   -0.000032627   -0.000002853
     16        6           0.000139912   -0.000015518   -0.000137956
     17        6          -0.000050194    0.000026995    0.000023992
     18        7          -0.000022133   -0.000034727    0.000108071
     19        6          -0.000044633    0.000027767   -0.000067854
     20        7          -0.000006244   -0.000017412    0.000073727
     21        1           0.000002848   -0.000012414    0.000009357
     22        1          -0.000007310   -0.000018968    0.000025356
     23        1          -0.000010764   -0.000003209    0.000010398
     24        1           0.000002540   -0.000006143    0.000007735
     25        1           0.000000727   -0.000007798   -0.000012984
     26        1           0.000000729   -0.000000364    0.000002575
     27        1          -0.000005495    0.000001602    0.000010404
     28        1           0.000002019    0.000003694    0.000000242
     29        1          -0.000004398    0.000001880   -0.000006050
     30        1           0.000004574   -0.000007542   -0.000002296
     31        1           0.000004069    0.000002865   -0.000006442
     32        1           0.000007068    0.000009093   -0.000000310
     33        1          -0.000043293   -0.000023164    0.000099485
     34        1           0.000009364   -0.000001300    0.000000596
     35        1          -0.000001120    0.000006574   -0.000010508
     36        1           0.000008405   -0.000002801   -0.000003041
     37        1           0.000000215   -0.000016978   -0.000000647
     38        1           0.000000178    0.000002566   -0.000005109
     39        1          -0.000026258    0.000003235   -0.000006982
     40        1           0.000010517    0.000008607    0.000019748
     41        1           0.000019298   -0.000013823    0.000005961
     42        1          -0.000004294    0.000007497   -0.000010983
     43        1           0.000003652   -0.000010854   -0.000003024
     44        8          -0.000049444    0.000178970   -0.000047262
     45        1           0.000215642   -0.000055295   -0.000016660
     46        1           0.000015173   -0.000095232   -0.000033591
     47       29          -0.000134038   -0.000036020    0.000024750
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000632   -0.000001698   -0.000007545
     50        1          -0.000000666   -0.000003299    0.000002371
     51        1           0.000005963    0.000002692    0.000004030
     52        6          -0.000068237    0.000047515   -0.000003840
     53        1           0.000007830   -0.000007691   -0.000008914
     54        1           0.000020266   -0.000037389    0.000017861
     55        6           0.000076952   -0.000012767   -0.000017585
     56        1          -0.000031968    0.000019500    0.000007271
     57        1           0.000000982   -0.000020317    0.000003674
     58        6           0.000087105    0.000131548   -0.000047307
     59        8          -0.000054588   -0.000154484    0.000161971
     60        7           0.000013205   -0.000033510   -0.000039511
     61        1          -0.000015600   -0.000012647    0.000023738
     62        1           0.000004893    0.000001348   -0.000008463
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000237880 RMS     0.000050837

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000133307 RMS     0.000026269
 Search for a local minimum.
 Step number  21 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21
 DE= -3.20D-06 DEPred=-2.28D-06 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 8.05D-02 DXNew= 9.4962D-01 2.4140D-01
 Trust test= 1.40D+00 RLast= 8.05D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  0
     Eigenvalues ---    0.00023   0.00105   0.00177   0.00229   0.00231
     Eigenvalues ---    0.00232   0.00245   0.00351   0.00428   0.00575
     Eigenvalues ---    0.00732   0.00813   0.00938   0.01410   0.01537
     Eigenvalues ---    0.01712   0.01744   0.01858   0.01869   0.01910
     Eigenvalues ---    0.02008   0.02066   0.02081   0.02230   0.02264
     Eigenvalues ---    0.02282   0.02369   0.02479   0.02608   0.02798
     Eigenvalues ---    0.03123   0.03278   0.03401   0.03666   0.03961
     Eigenvalues ---    0.04060   0.04325   0.04361   0.04440   0.04632
     Eigenvalues ---    0.04713   0.04816   0.05029   0.05133   0.05207
     Eigenvalues ---    0.05313   0.05341   0.05377   0.05394   0.05405
     Eigenvalues ---    0.05488   0.05520   0.05534   0.05553   0.05691
     Eigenvalues ---    0.05827   0.06304   0.06488   0.08286   0.08544
     Eigenvalues ---    0.08670   0.08912   0.09141   0.09426   0.09539
     Eigenvalues ---    0.10583   0.11409   0.11928   0.12106   0.12358
     Eigenvalues ---    0.12460   0.12519   0.12887   0.12922   0.13278
     Eigenvalues ---    0.13351   0.15093   0.15597   0.15922   0.15970
     Eigenvalues ---    0.15988   0.15990   0.15996   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16003   0.16010   0.16013   0.16034   0.16042
     Eigenvalues ---    0.16081   0.16149   0.16481   0.16846   0.19524
     Eigenvalues ---    0.20039   0.20653   0.21655   0.22130   0.22267
     Eigenvalues ---    0.22439   0.22790   0.22928   0.23013   0.23250
     Eigenvalues ---    0.23857   0.24469   0.24814   0.25166   0.26163
     Eigenvalues ---    0.26721   0.27267   0.27324   0.27579   0.28063
     Eigenvalues ---    0.28341   0.29745   0.30353   0.30941   0.31667
     Eigenvalues ---    0.32010   0.33726   0.33840   0.33881   0.33889
     Eigenvalues ---    0.33892   0.33908   0.33934   0.33935   0.33964
     Eigenvalues ---    0.33994   0.34038   0.34063   0.34080   0.34095
     Eigenvalues ---    0.34113   0.34123   0.34130   0.34148   0.34205
     Eigenvalues ---    0.34257   0.34288   0.34350   0.34489   0.35450
     Eigenvalues ---    0.35962   0.36213   0.36358   0.36490   0.38616
     Eigenvalues ---    0.39687   0.40601   0.42628   0.42791   0.44799
     Eigenvalues ---    0.45217   0.45451   0.45581   0.45652   0.45832
     Eigenvalues ---    0.48548   0.49702   0.50084   0.50946   0.54315
     Eigenvalues ---    0.54446   0.55833   0.71910   0.763811000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-5.59829978D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.57222   -0.35654   -0.52782    0.17256    0.13957
 Iteration  1 RMS(Cart)=  0.00392501 RMS(Int)=  0.00003576
 Iteration  2 RMS(Cart)=  0.00004632 RMS(Int)=  0.00000823
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000823
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00001   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00004   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00007   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129  -0.00001   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00001   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00002   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00004   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089  -0.00002   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00001   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00001   0.00000   0.00000   0.00000   6.94882
    R1        2.91782  -0.00003  -0.00005  -0.00005  -0.00012   2.91770
    R2        2.07071   0.00000  -0.00010   0.00002  -0.00008   2.07063
    R3        2.07116   0.00003   0.00011  -0.00001   0.00010   2.07126
    R4        2.07518   0.00001   0.00000   0.00001   0.00002   2.07520
    R5        2.93790   0.00001   0.00015  -0.00007   0.00008   2.93798
    R6        2.07448   0.00000   0.00001   0.00000   0.00000   2.07449
    R7        2.07476   0.00000  -0.00001  -0.00001  -0.00002   2.07474
    R8        2.85811   0.00002   0.00000   0.00006   0.00006   2.85817
    R9        2.06743   0.00000  -0.00001   0.00000  -0.00001   2.06742
   R10        2.07194   0.00000  -0.00003   0.00001  -0.00002   2.07192
   R11        2.37821   0.00009  -0.00002   0.00001  -0.00003   2.37818
   R12        2.57151  -0.00013  -0.00015  -0.00012  -0.00029   2.57123
   R13        5.04663   0.00006   0.01966   0.00905   0.02872   5.07536
   R14        1.96930   0.00007   0.00001   0.00005   0.00007   1.96937
   R15        2.93794  -0.00001  -0.00004   0.00002  -0.00002   2.93792
   R16        2.07183   0.00000   0.00000   0.00000  -0.00002   2.07182
   R17        2.07051   0.00000   0.00000   0.00000   0.00001   2.07052
   R18        2.07634   0.00000   0.00000   0.00000   0.00000   2.07634
   R19        2.84370  -0.00003  -0.00008  -0.00001  -0.00010   2.84360
   R20        2.06938   0.00000  -0.00001   0.00000  -0.00001   2.06937
   R21        2.07832   0.00001   0.00005   0.00000   0.00005   2.07836
   R22        2.62191  -0.00001   0.00000   0.00000   0.00000   2.62190
   R23        2.65476  -0.00002  -0.00009   0.00002  -0.00007   2.65469
   R24        2.65864   0.00004   0.00010   0.00001   0.00011   2.65876
   R25        2.04335   0.00000   0.00005   0.00003   0.00008   2.04343
   R26        2.58172  -0.00004  -0.00005  -0.00004  -0.00008   2.58163
   R27        1.91290   0.00000   0.00002   0.00000   0.00001   1.91291
   R28        2.54127   0.00002   0.00010  -0.00001   0.00009   2.54136
   R29        2.03391   0.00000  -0.00002   0.00001  -0.00001   2.03390
   R30        3.81362   0.00001  -0.00053  -0.00016  -0.00069   3.81293
   R31        2.93433   0.00003   0.00001   0.00005   0.00007   2.93440
   R32        2.07407   0.00000   0.00001   0.00000   0.00000   2.07407
   R33        2.07216   0.00000   0.00000  -0.00001   0.00000   2.07215
   R34        2.07139   0.00000  -0.00002   0.00001  -0.00002   2.07138
   R35        2.83691  -0.00002  -0.00003  -0.00001  -0.00003   2.83688
   R36        2.07041   0.00000  -0.00003   0.00002  -0.00002   2.07039
   R37        2.07528   0.00000   0.00004  -0.00003   0.00001   2.07530
   R38        2.61707   0.00004   0.00007   0.00001   0.00009   2.61716
   R39        2.65343  -0.00007  -0.00015  -0.00006  -0.00022   2.65322
   R40        2.64566  -0.00001  -0.00010   0.00002  -0.00007   2.64559
   R41        2.03592   0.00000   0.00000   0.00001   0.00000   2.03592
   R42        2.58883   0.00004   0.00003   0.00001   0.00004   2.58887
   R43        1.91457   0.00000   0.00001  -0.00001   0.00001   1.91458
   R44        2.53710   0.00001   0.00007  -0.00002   0.00006   2.53715
   R45        2.03751   0.00000  -0.00002   0.00001  -0.00001   2.03750
   R46        3.74328  -0.00001  -0.00018   0.00000  -0.00017   3.74311
   R47        2.86152  -0.00013   0.00003  -0.00061  -0.00058   2.86094
   R48        1.85583  -0.00001  -0.00005  -0.00011  -0.00017   1.85566
   R49        3.54860  -0.00005   0.00028  -0.00006   0.00022   3.54882
   R50        3.93373   0.00011   0.00128   0.00041   0.00170   3.93543
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07508   0.00000  -0.00001   0.00000  -0.00001   2.07507
   R53        2.07163   0.00000  -0.00001   0.00000  -0.00001   2.07162
   R54        2.91450   0.00001   0.00015  -0.00003   0.00013   2.91464
   R55        2.07530   0.00000   0.00013  -0.00006   0.00007   2.07536
   R56        2.06960  -0.00003  -0.00007   0.00001  -0.00006   2.06954
   R57        2.94626   0.00004  -0.00002   0.00011   0.00009   2.94635
   R58        2.07377   0.00000  -0.00005   0.00002  -0.00003   2.07374
   R59        2.06994   0.00000  -0.00006   0.00001  -0.00005   2.06989
   R60        2.86941   0.00000   0.00006   0.00002   0.00009   2.86951
   R61        2.43058  -0.00013  -0.00019  -0.00002  -0.00021   2.43037
   R62        2.55055   0.00004   0.00007   0.00003   0.00010   2.55065
   R63        1.92475  -0.00003  -0.00005   0.00003  -0.00002   1.92472
   R64        1.91228  -0.00001   0.00000  -0.00001  -0.00001   1.91227
    A1        1.94672   0.00002   0.00017   0.00000   0.00017   1.94689
    A2        1.92961   0.00001  -0.00001   0.00001   0.00000   1.92961
    A3        1.92671  -0.00001  -0.00015   0.00004  -0.00010   1.92660
    A4        1.89309  -0.00001  -0.00011   0.00004  -0.00007   1.89302
    A5        1.88410   0.00000   0.00018  -0.00003   0.00015   1.88424
    A6        1.88169  -0.00001  -0.00009  -0.00006  -0.00015   1.88154
    A7        1.96733   0.00002   0.00011  -0.00010   0.00001   1.96734
    A8        1.91604  -0.00002  -0.00008   0.00000  -0.00007   1.91597
    A9        1.92110   0.00001   0.00003   0.00004   0.00007   1.92117
   A10        1.89006   0.00000   0.00010   0.00004   0.00014   1.89020
   A11        1.89699  -0.00002  -0.00022  -0.00001  -0.00023   1.89676
   A12        1.86947   0.00001   0.00005   0.00004   0.00009   1.86956
   A13        1.91050  -0.00001  -0.00037  -0.00004  -0.00041   1.91009
   A14        1.93259   0.00001   0.00011   0.00008   0.00020   1.93279
   A15        1.91117  -0.00001  -0.00012  -0.00001  -0.00013   1.91103
   A16        1.90917   0.00001   0.00015   0.00002   0.00017   1.90934
   A17        1.89829   0.00001   0.00014  -0.00002   0.00012   1.89840
   A18        1.90177   0.00000   0.00009  -0.00003   0.00005   1.90183
   A19        2.15797  -0.00006  -0.00022  -0.00018  -0.00041   2.15756
   A20        1.99906   0.00003   0.00005  -0.00002   0.00004   1.99910
   A21        2.12388   0.00003   0.00018   0.00022   0.00039   2.12427
   A22        1.72347  -0.00007  -0.00248  -0.00139  -0.00384   1.71963
   A23        1.93959   0.00004   0.00116   0.00044   0.00160   1.94119
   A24        1.93936   0.00000   0.00003  -0.00002   0.00002   1.93938
   A25        1.91898  -0.00001  -0.00010   0.00001  -0.00009   1.91889
   A26        1.95545  -0.00001  -0.00006   0.00001  -0.00005   1.95540
   A27        1.88805   0.00000   0.00003   0.00000   0.00003   1.88808
   A28        1.88834   0.00000  -0.00005   0.00000  -0.00005   1.88829
   A29        1.87110   0.00001   0.00015  -0.00001   0.00014   1.87125
   A30        1.97811  -0.00003   0.00024  -0.00018   0.00005   1.97816
   A31        1.91376   0.00001   0.00017  -0.00001   0.00016   1.91392
   A32        1.90762   0.00001  -0.00015   0.00005  -0.00009   1.90753
   A33        1.88378   0.00001  -0.00007   0.00004  -0.00002   1.88376
   A34        1.92066   0.00001  -0.00023   0.00009  -0.00014   1.92052
   A35        1.85584   0.00000   0.00003   0.00002   0.00005   1.85589
   A36        2.31330   0.00001  -0.00027   0.00009  -0.00018   2.31312
   A37        2.13450  -0.00003   0.00021  -0.00011   0.00009   2.13460
   A38        1.83494   0.00001   0.00009   0.00000   0.00009   1.83503
   A39        1.90309  -0.00002  -0.00008  -0.00002  -0.00010   1.90299
   A40        2.25324  -0.00002  -0.00013  -0.00001  -0.00013   2.25311
   A41        2.12666   0.00004   0.00021   0.00002   0.00023   2.12689
   A42        1.90472   0.00001   0.00001   0.00002   0.00002   1.90474
   A43        2.18653   0.00000   0.00010  -0.00001   0.00008   2.18662
   A44        2.19188  -0.00002  -0.00010   0.00000  -0.00011   2.19177
   A45        1.91051   0.00000   0.00000  -0.00001  -0.00002   1.91049
   A46        2.16966   0.00000  -0.00010   0.00006  -0.00004   2.16962
   A47        2.20280   0.00000   0.00011  -0.00004   0.00007   2.20287
   A48        1.87138  -0.00001  -0.00002   0.00003   0.00001   1.87140
   A49        2.21252   0.00000   0.00007  -0.00012  -0.00002   2.21249
   A50        2.15985   0.00001  -0.00011  -0.00008  -0.00022   2.15963
   A51        1.94424   0.00000  -0.00011   0.00001  -0.00009   1.94415
   A52        1.93205  -0.00002  -0.00004  -0.00004  -0.00009   1.93196
   A53        1.92694   0.00000   0.00010  -0.00003   0.00007   1.92701
   A54        1.89245   0.00001   0.00005   0.00005   0.00010   1.89255
   A55        1.88164   0.00000   0.00002   0.00000   0.00002   1.88166
   A56        1.88462   0.00001  -0.00001   0.00001   0.00000   1.88463
   A57        1.93662  -0.00003  -0.00017  -0.00009  -0.00026   1.93637
   A58        1.91096   0.00001   0.00002  -0.00001   0.00001   1.91097
   A59        1.91876   0.00000   0.00005  -0.00003   0.00002   1.91877
   A60        1.90618  -0.00001  -0.00014   0.00001  -0.00013   1.90605
   A61        1.92922   0.00003   0.00024   0.00007   0.00031   1.92953
   A62        1.86047   0.00000   0.00001   0.00006   0.00006   1.86053
   A63        2.28967  -0.00011  -0.00040  -0.00020  -0.00059   2.28908
   A64        2.15277   0.00010   0.00039   0.00013   0.00051   2.15329
   A65        1.83336   0.00001   0.00002  -0.00001   0.00001   1.83337
   A66        1.90618  -0.00001   0.00002  -0.00003  -0.00002   1.90616
   A67        2.26634  -0.00002   0.00008  -0.00009  -0.00001   2.26634
   A68        2.11060   0.00002  -0.00010   0.00012   0.00002   2.11062
   A69        1.90385   0.00001  -0.00001   0.00007   0.00007   1.90391
   A70        2.18825   0.00001  -0.00009   0.00005  -0.00004   2.18821
   A71        2.19079  -0.00002   0.00010  -0.00013  -0.00002   2.19077
   A72        1.90513  -0.00001   0.00001  -0.00008  -0.00007   1.90506
   A73        2.17357   0.00000   0.00002   0.00000   0.00003   2.17360
   A74        2.20448   0.00001  -0.00003   0.00007   0.00004   2.20452
   A75        1.87611   0.00000  -0.00004   0.00006   0.00001   1.87613
   A76        2.15091   0.00008   0.00013   0.00019   0.00034   2.15124
   A77        2.24805  -0.00008  -0.00003  -0.00025  -0.00029   2.24776
   A78        1.71328   0.00001   0.00154   0.00086   0.00240   1.71569
   A79        2.24558  -0.00006  -0.00157  -0.00046  -0.00204   2.24355
   A80        2.00772   0.00006   0.00021   0.00036   0.00057   2.00829
   A81        1.83178  -0.00001  -0.00504  -0.00325  -0.00832   1.82346
   A82        1.69223   0.00004   0.00017   0.00005   0.00020   1.69244
   A83        1.84090  -0.00002   0.00046   0.00044   0.00091   1.84181
   A84        2.04739   0.00003  -0.00145  -0.00036  -0.00181   2.04558
   A85        2.60233  -0.00005  -0.00099  -0.00069  -0.00167   2.60066
   A86        1.60991  -0.00005  -0.00012   0.00004  -0.00007   1.60983
   A87        1.67430   0.00007   0.00120   0.00032   0.00151   1.67581
   A88        1.88112   0.00000   0.00002   0.00000   0.00002   1.88114
   A89        1.88107   0.00000   0.00007   0.00000   0.00007   1.88114
   A90        1.94676  -0.00001   0.00002  -0.00003  -0.00001   1.94674
   A91        1.88191   0.00000   0.00003   0.00000   0.00003   1.88194
   A92        1.94638   0.00000   0.00001  -0.00001  -0.00001   1.94638
   A93        1.92398   0.00000  -0.00013   0.00004  -0.00009   1.92389
   A94        1.91139   0.00000  -0.00025   0.00005  -0.00020   1.91119
   A95        1.91183   0.00000   0.00002   0.00000   0.00002   1.91185
   A96        1.99717   0.00002   0.00014   0.00004   0.00018   1.99736
   A97        1.86392   0.00001   0.00004   0.00002   0.00005   1.86397
   A98        1.88770  -0.00001  -0.00012   0.00001  -0.00011   1.88759
   A99        1.88705  -0.00002   0.00018  -0.00013   0.00005   1.88709
   A100       1.92501  -0.00003  -0.00008  -0.00012  -0.00020   1.92481
   A101       1.92502   0.00002  -0.00009   0.00009   0.00000   1.92502
   A102       1.88796  -0.00001  -0.00005   0.00002  -0.00001   1.88795
   A103       1.89098   0.00000   0.00018  -0.00003   0.00015   1.89113
   A104       1.93613   0.00003   0.00011   0.00003   0.00014   1.93627
   A105       1.89879   0.00000  -0.00008   0.00001  -0.00008   1.89871
   A106       2.09315  -0.00003   0.00029  -0.00011   0.00017   2.09332
   A107       2.07776   0.00000  -0.00016   0.00005  -0.00011   2.07766
   A108       2.11011   0.00002  -0.00014   0.00009  -0.00005   2.11006
   A109       2.31765  -0.00003   0.00030  -0.00023   0.00010   2.31775
   A110       2.08083   0.00001   0.00013  -0.00003   0.00010   2.08094
   A111       2.11676   0.00000   0.00019  -0.00008   0.00011   2.11687
   A112       2.06619  -0.00001  -0.00031   0.00006  -0.00025   2.06595
   A113       3.00724  -0.00002   0.00293   0.00086   0.00382   3.01106
   A114       3.14563   0.00002   0.00049   0.00028   0.00077   3.14639
    D1        1.07922  -0.00001  -0.00158  -0.00037  -0.00195   1.07727
    D2       -3.09544   0.00000  -0.00142  -0.00039  -0.00181  -3.09725
    D3       -1.04177   0.00000  -0.00139  -0.00031  -0.00170  -1.04347
    D4       -1.02875  -0.00001  -0.00155  -0.00042  -0.00197  -1.03073
    D5        1.07978  -0.00001  -0.00139  -0.00044  -0.00184   1.07794
    D6        3.13345  -0.00001  -0.00136  -0.00037  -0.00173   3.13172
    D7       -3.10933   0.00000  -0.00134  -0.00039  -0.00172  -3.11105
    D8       -1.00080   0.00001  -0.00118  -0.00041  -0.00159  -1.00238
    D9        1.05288   0.00001  -0.00115  -0.00033  -0.00148   1.05140
   D10       -1.00447  -0.00001   0.00021  -0.00042  -0.00020  -1.00467
   D11        1.10173  -0.00001   0.00023  -0.00036  -0.00013   1.10160
   D12       -3.08401  -0.00001   0.00033  -0.00036  -0.00002  -3.08403
   D13       -3.12778   0.00000   0.00016  -0.00038  -0.00022  -3.12800
   D14       -1.02158   0.00000   0.00018  -0.00033  -0.00014  -1.02173
   D15        1.07586   0.00000   0.00029  -0.00032  -0.00003   1.07583
   D16        1.13014   0.00000   0.00017  -0.00045  -0.00028   1.12986
   D17       -3.04685   0.00000   0.00019  -0.00039  -0.00020  -3.04705
   D18       -0.94941   0.00000   0.00029  -0.00039  -0.00010  -0.94950
   D19       -1.15732   0.00001   0.00111   0.00102   0.00213  -1.15518
   D20        1.91269   0.00003   0.00114   0.00127   0.00242   1.91511
   D21        3.00548   0.00000   0.00111   0.00093   0.00204   3.00752
   D22       -0.20770   0.00002   0.00114   0.00118   0.00233  -0.20538
   D23        0.93017  -0.00001   0.00083   0.00097   0.00180   0.93197
   D24       -2.28302   0.00001   0.00087   0.00122   0.00209  -2.28093
   D25       -3.04352   0.00003   0.00211   0.00127   0.00340  -3.04013
   D26        0.17462   0.00001   0.00208   0.00101   0.00310   0.17772
   D27       -3.03653  -0.00001  -0.00159  -0.00028  -0.00188  -3.03841
   D28        0.03502   0.00000  -0.00158  -0.00005  -0.00163   0.03339
   D29       -0.69395  -0.00001  -0.00284  -0.00315  -0.00600  -0.69996
   D30       -0.59153  -0.00002  -0.00334  -0.00379  -0.00712  -0.59865
   D31        1.65596   0.00004  -0.00146  -0.00232  -0.00377   1.65219
   D32       -1.00910   0.00000  -0.00088  -0.00004  -0.00091  -1.01001
   D33        1.09703   0.00000  -0.00068  -0.00011  -0.00079   1.09624
   D34        3.12498   0.00000  -0.00063  -0.00006  -0.00069   3.12429
   D35       -3.09882   0.00000  -0.00087  -0.00004  -0.00090  -3.09972
   D36       -0.99269   0.00000  -0.00067  -0.00011  -0.00078  -0.99347
   D37        1.03526   0.00000  -0.00062  -0.00006  -0.00069   1.03458
   D38        1.10556  -0.00001  -0.00096  -0.00005  -0.00100   1.10456
   D39       -3.07150   0.00000  -0.00076  -0.00012  -0.00088  -3.07237
   D40       -1.04354   0.00000  -0.00072  -0.00007  -0.00078  -1.04432
   D41        2.16189   0.00000  -0.00033  -0.00075  -0.00108   2.16081
   D42       -0.94257   0.00000  -0.00135   0.00003  -0.00132  -0.94389
   D43        0.03889   0.00000  -0.00065  -0.00066  -0.00130   0.03759
   D44       -3.06557   0.00000  -0.00167   0.00013  -0.00154  -3.06711
   D45       -1.97939  -0.00001  -0.00052  -0.00075  -0.00127  -1.98066
   D46        1.19934  -0.00001  -0.00155   0.00004  -0.00151   1.19783
   D47       -3.09362   0.00000  -0.00064   0.00004  -0.00060  -3.09422
   D48        0.06949   0.00001  -0.00116   0.00056  -0.00057   0.06892
   D49        0.01545   0.00000   0.00026  -0.00065  -0.00039   0.01507
   D50       -3.10462   0.00001  -0.00026  -0.00013  -0.00036  -3.10497
   D51        3.10262   0.00000   0.00047  -0.00032   0.00015   3.10277
   D52       -0.02823   0.00000   0.00043  -0.00023   0.00019  -0.02804
   D53       -0.01063  -0.00001  -0.00031   0.00028  -0.00003  -0.01066
   D54       -3.14148   0.00000  -0.00035   0.00037   0.00001  -3.14147
   D55       -0.01489   0.00001  -0.00012   0.00081   0.00067  -0.01422
   D56        2.83489  -0.00001  -0.00035   0.00018  -0.00020   2.83470
   D57        3.10704   0.00000   0.00035   0.00032   0.00064   3.10768
   D58       -0.32636  -0.00002   0.00012  -0.00030  -0.00023  -0.32659
   D59        0.25598  -0.00002   0.01851   0.00839   0.02689   0.28287
   D60        0.00164   0.00001   0.00024   0.00022   0.00045   0.00209
   D61       -3.11875   0.00000  -0.00001  -0.00007  -0.00008  -3.11883
   D62        3.13245   0.00000   0.00028   0.00013   0.00041   3.13286
   D63        0.01206   0.00000   0.00003  -0.00016  -0.00013   0.01194
   D64        0.00802  -0.00001  -0.00007  -0.00062  -0.00068   0.00733
   D65       -2.85273   0.00000   0.00011  -0.00001   0.00011  -2.85262
   D66        3.12790   0.00000   0.00018  -0.00032  -0.00013   3.12777
   D67        0.26716   0.00001   0.00037   0.00029   0.00066   0.26782
   D68       -3.09878   0.00000  -0.00042  -0.00009  -0.00055  -3.09933
   D69        0.41711   0.00005   0.00037   0.00041   0.00075   0.41785
   D70       -1.42044  -0.00003  -0.00073  -0.00009  -0.00085  -1.42129
   D71       -0.29401  -0.00001  -0.00066  -0.00080  -0.00150  -0.29551
   D72       -3.06131   0.00004   0.00012  -0.00030  -0.00021  -3.06151
   D73        1.38433  -0.00004  -0.00097  -0.00080  -0.00180   1.38253
   D74       -1.04933  -0.00002  -0.00004   0.00013   0.00010  -1.04923
   D75        3.12852   0.00001   0.00023   0.00018   0.00042   3.12893
   D76        1.09018   0.00000   0.00018   0.00014   0.00032   1.09050
   D77        1.05784  -0.00001  -0.00008   0.00017   0.00009   1.05793
   D78       -1.04751   0.00001   0.00019   0.00023   0.00042  -1.04709
   D79       -3.08584   0.00001   0.00014   0.00018   0.00032  -3.08552
   D80       -3.13942  -0.00001  -0.00005   0.00015   0.00009  -3.13933
   D81        1.03842   0.00001   0.00022   0.00020   0.00041   1.03884
   D82       -0.99991   0.00000   0.00017   0.00015   0.00032  -0.99959
   D83       -1.42946   0.00001   0.00279   0.00046   0.00325  -1.42622
   D84        1.56150   0.00000   0.00293  -0.00039   0.00254   1.56403
   D85        0.67870   0.00000   0.00262   0.00039   0.00301   0.68172
   D86       -2.61352  -0.00002   0.00276  -0.00046   0.00230  -2.61122
   D87        2.72029   0.00002   0.00268   0.00051   0.00319   2.72348
   D88       -0.57194   0.00000   0.00282  -0.00034   0.00248  -0.56946
   D89        2.99606   0.00000   0.00020  -0.00044  -0.00024   2.99582
   D90       -0.15695  -0.00001   0.00000  -0.00066  -0.00066  -0.15762
   D91       -0.01536   0.00000   0.00005   0.00029   0.00033  -0.01503
   D92        3.11482   0.00000  -0.00016   0.00006  -0.00009   3.11472
   D93       -3.01505   0.00002  -0.00021   0.00052   0.00031  -3.01475
   D94        0.15170   0.00002  -0.00051   0.00048  -0.00003   0.15167
   D95        0.00933   0.00000  -0.00015  -0.00016  -0.00031   0.00903
   D96       -3.10710  -0.00001  -0.00045  -0.00020  -0.00064  -3.10775
   D97        0.01605   0.00000   0.00007  -0.00031  -0.00024   0.01580
   D98       -2.99976   0.00000  -0.00039  -0.00026  -0.00065  -3.00041
   D99       -3.11533   0.00000   0.00025  -0.00011   0.00014  -3.11519
   D100       0.15205   0.00001  -0.00021  -0.00006  -0.00026   0.15179
   D101       0.00037   0.00000   0.00020  -0.00003   0.00017   0.00053
   D102      -3.13705   0.00001   0.00038   0.00003   0.00041  -3.13665
   D103       3.11676   0.00001   0.00049   0.00001   0.00050   3.11726
   D104      -0.02066   0.00001   0.00068   0.00007   0.00075  -0.01992
   D105      -0.00993   0.00000  -0.00016   0.00021   0.00005  -0.00988
   D106       2.99661   0.00001   0.00034   0.00020   0.00054   2.99715
   D107       3.12740  -0.00001  -0.00035   0.00015  -0.00020   3.12720
   D108      -0.14925   0.00001   0.00015   0.00014   0.00029  -0.14896
   D109       1.54057   0.00003  -0.00153  -0.00029  -0.00183   1.53874
   D110      -2.35726  -0.00002  -0.00177  -0.00030  -0.00207  -2.35933
   D111      -0.51644   0.00000  -0.00006   0.00006   0.00000  -0.51645
   D112      -1.44687   0.00002  -0.00209  -0.00026  -0.00236  -1.44923
   D113       0.93848  -0.00003  -0.00233  -0.00027  -0.00260   0.93588
   D114       2.77930  -0.00001  -0.00062   0.00009  -0.00054   2.77876
   D115       0.52266   0.00002   0.00030   0.00183   0.00213   0.52479
   D116      -1.91696   0.00003   0.00088   0.00141   0.00229  -1.91467
   D117      -1.33919  -0.00007   0.00265   0.00118   0.00382  -1.33537
   D118       2.58732  -0.00002   0.00300   0.00131   0.00430   2.59162
   D119       0.76370  -0.00001   0.00167   0.00105   0.00271   0.76641
   D120       0.84346  -0.00003   0.00377   0.00260   0.00636   0.84982
   D121      -1.51322   0.00002   0.00413   0.00273   0.00684  -1.50638
   D122       2.94634   0.00002   0.00280   0.00247   0.00525   2.95159
   D123       1.94792   0.00003   0.00123   0.00085   0.00208   1.95000
   D124      -2.60718   0.00005   0.00118   0.00088   0.00205  -2.60514
   D125       0.01363   0.00001   0.00043   0.00026   0.00068   0.01431
   D126       3.10172   0.00000  -0.00094   0.00002  -0.00092   3.10080
   D127       1.06297  -0.00001  -0.00085  -0.00003  -0.00088   1.06209
   D128      -1.05899   0.00000  -0.00119   0.00011  -0.00108  -1.06007
   D129      -1.07718   0.00000  -0.00091   0.00000  -0.00091  -1.07808
   D130      -3.11593  -0.00001  -0.00082  -0.00005  -0.00087  -3.11680
   D131       1.04530   0.00000  -0.00115   0.00009  -0.00107   1.04423
   D132       1.01268   0.00000  -0.00095   0.00001  -0.00094   1.01174
   D133      -1.02608  -0.00001  -0.00086  -0.00004  -0.00090  -1.02698
   D134       3.13515   0.00000  -0.00120   0.00010  -0.00110   3.13405
   D135       0.99955   0.00000   0.00239   0.00071   0.00310   1.00265
   D136      -1.08856   0.00001   0.00227   0.00077   0.00304  -1.08552
   D137       3.11988   0.00000   0.00245   0.00069   0.00315   3.12303
   D138       3.13496   0.00001   0.00208   0.00082   0.00289   3.13786
   D139       1.04685   0.00001   0.00195   0.00088   0.00283   1.04969
   D140      -1.02789   0.00001   0.00214   0.00080   0.00294  -1.02495
   D141      -1.13595   0.00000   0.00214   0.00078   0.00292  -1.13303
   D142       3.05913   0.00001   0.00202   0.00084   0.00286   3.06199
   D143       0.98438   0.00000   0.00220   0.00076   0.00297   0.98735
   D144       1.35216   0.00002   0.00409  -0.00025   0.00384   1.35600
   D145      -1.71953   0.00001   0.00432  -0.00058   0.00374  -1.71580
   D146      -2.81758  -0.00001   0.00404  -0.00037   0.00367  -2.81391
   D147       0.39391  -0.00002   0.00427  -0.00069   0.00357   0.39748
   D148      -0.73915   0.00000   0.00427  -0.00038   0.00389  -0.73526
   D149       2.47235  -0.00001   0.00450  -0.00071   0.00379   2.47614
   D150      -2.46742   0.00003  -0.00161  -0.00111  -0.00273  -2.47015
   D151       0.60296   0.00004  -0.00184  -0.00078  -0.00263   0.60032
   D152       2.92480   0.00000   0.00007  -0.00016  -0.00009   2.92471
   D153      -0.00300   0.00000  -0.00002   0.00011   0.00009  -0.00291
   D154      -0.14619  -0.00001   0.00028  -0.00048  -0.00021  -0.14640
   D155      -3.07399  -0.00001   0.00019  -0.00022  -0.00003  -3.07401
         Item               Value     Threshold  Converged?
 Maximum Force            0.000133     0.000450     YES
 RMS     Force            0.000026     0.000300     YES
 Maximum Displacement     0.019725     0.001800     NO 
 RMS     Displacement     0.003954     0.001200     NO 
 Predicted change in Energy=-1.197263D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.247364    0.287888    1.302314
      2          6           0       -5.227767    0.668082    0.171765
      3          6           0       -5.142800   -0.294914   -1.045836
      4          6           0       -3.727611   -0.308142   -1.579371
      5          8           0       -3.175637    0.687838   -2.115200
      6          8           0       -3.051115   -1.467784   -1.358216
      7          6           0       -1.472938    4.632052    1.935237
      8          6           0       -1.472838    4.349316    0.406483
      9          6           0       -0.510810    3.265738    0.000665
     10          6           0       -0.677861    2.072760   -0.687753
     11          7           0        0.851472    3.305047    0.341421
     12          6           0        1.460569    2.171308   -0.116815
     13          7           0        0.555532    1.398029   -0.742524
     14          6           0        5.913586    0.912287    1.903694
     15          6           0        5.884265   -0.480607    1.217961
     16          6           0        4.794336   -0.548823    0.187893
     17          6           0        3.436014   -0.788488    0.312734
     18          7           0        4.979042   -0.190192   -1.156928
     19          6           0        3.767235   -0.207646   -1.795706
     20          7           0        2.812784   -0.561005   -0.920067
     21          1           0       -3.205873    0.337623    0.965489
     22          1           0       -4.448208   -0.728386    1.660368
     23          1           0       -4.361012    0.972377    2.153484
     24          1           0       -6.257393    0.652708    0.552208
     25          1           0       -5.026201    1.690483   -0.173874
     26          1           0       -5.432068   -1.309973   -0.757930
     27          1           0       -5.815076    0.056174   -1.837608
     28          1           0       -1.715886    3.726996    2.504316
     29          1           0       -2.220410    5.396811    2.173831
     30          1           0       -0.501168    5.006783    2.285232
     31          1           0       -2.475764    4.046454    0.087772
     32          1           0       -1.243734    5.278813   -0.134955
     33          1           0       -1.568980    1.671638   -1.150677
     34          1           0        1.304731    4.051144    0.853852
     35          1           0        2.501750    1.940780    0.028817
     36          1           0        6.093910    1.713327    1.175383
     37          1           0        4.963391    1.113734    2.412557
     38          1           0        6.713494    0.953191    2.652001
     39          1           0        5.715656   -1.256321    1.973069
     40          1           0        6.860065   -0.693903    0.761494
     41          1           0        2.867519   -1.109532    1.169738
     42          1           0        5.869642    0.024042   -1.589838
     43          1           0        3.622605    0.024316   -2.838678
     44          8           0       -0.656615   -1.086831   -2.150660
     45          1           0       -2.055755   -1.386557   -1.656083
     46          1           0       -0.893890   -0.493871   -2.896562
     47         29           0        0.846417   -0.554817   -1.158404
     48          6           0       -2.501356   -2.042528    3.751437
     49          1           0       -3.052103   -2.985176    3.868883
     50          1           0       -1.744994   -1.994814    4.546055
     51          1           0       -3.208060   -1.219788    3.910932
     52          6           0       -1.860474   -1.931578    2.352927
     53          1           0       -1.354991   -0.961300    2.257177
     54          1           0       -2.643756   -1.957237    1.587959
     55          6           0       -0.826728   -3.052122    2.026319
     56          1           0       -1.295808   -4.040175    2.115467
     57          1           0        0.016358   -3.006361    2.724081
     58          6           0       -0.308640   -2.822456    0.617557
     59          8           0        0.571625   -1.910865    0.398064
     60          7           0       -0.843558   -3.528908   -0.400579
     61          1           0       -0.642100   -3.250052   -1.359242
     62          1           0       -1.577874   -4.206683   -0.241189
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1847471      0.1019337      0.0873802
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.7767330359 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19995 LenP2D=   75329.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000440    0.000178   -0.000100 Ang=  -0.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97488820     A.U. after   17 cycles
            NFock= 17  Conv=0.37D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19995 LenP2D=   75329.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000008609    0.000010271   -0.000010374
      3        6          -0.000002917    0.000024204    0.000041081
      4        6           0.000072105   -0.000177391   -0.000001317
      5        8           0.000002631    0.000122129   -0.000026067
      6        8          -0.000111260    0.000058718   -0.000014930
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000006180    0.000005493   -0.000003600
      9        6          -0.000028982   -0.000021228   -0.000008178
     10        6           0.000028709    0.000026448   -0.000080456
     11        7           0.000005813   -0.000015400    0.000002565
     12        6          -0.000002010    0.000047825   -0.000020699
     13        7           0.000045976    0.000020249    0.000007433
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000003786   -0.000008278   -0.000001431
     16        6           0.000051097    0.000008228   -0.000070844
     17        6          -0.000024844   -0.000019424   -0.000002334
     18        7           0.000013075   -0.000030848    0.000054831
     19        6          -0.000045119    0.000020643   -0.000032606
     20        7           0.000015511   -0.000014387    0.000059176
     21        1           0.000019178    0.000003573   -0.000001641
     22        1          -0.000001370    0.000011883    0.000004090
     23        1           0.000004190   -0.000002456    0.000007764
     24        1          -0.000000499    0.000000037    0.000004088
     25        1           0.000002310   -0.000007280   -0.000001681
     26        1           0.000001727   -0.000000509   -0.000000303
     27        1          -0.000003305   -0.000006767   -0.000006984
     28        1           0.000000717   -0.000000378   -0.000000709
     29        1           0.000001039    0.000000780    0.000005229
     30        1          -0.000001525   -0.000000241    0.000000834
     31        1           0.000002194    0.000007031    0.000002164
     32        1          -0.000004618    0.000001299    0.000002915
     33        1          -0.000033135   -0.000032165    0.000088152
     34        1          -0.000000844   -0.000002012    0.000000744
     35        1           0.000004612   -0.000001788   -0.000015574
     36        1           0.000004013   -0.000001479    0.000001955
     37        1           0.000002281   -0.000009347   -0.000001653
     38        1           0.000004702   -0.000000740   -0.000000416
     39        1          -0.000010749   -0.000001733    0.000006771
     40        1          -0.000008416    0.000009020    0.000009429
     41        1           0.000017104   -0.000012411    0.000008143
     42        1          -0.000005229   -0.000003938   -0.000017298
     43        1           0.000004987    0.000002546   -0.000001199
     44        8          -0.000087246    0.000125609    0.000016873
     45        1           0.000190595   -0.000019743   -0.000015701
     46        1           0.000028725   -0.000073511   -0.000037909
     47       29          -0.000123810   -0.000026815    0.000027077
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000408   -0.000000501   -0.000001844
     50        1           0.000002912    0.000000057    0.000002787
     51        1           0.000000720   -0.000001935    0.000005213
     52        6          -0.000015524    0.000069877    0.000046953
     53        1          -0.000013456   -0.000029741   -0.000009694
     54        1           0.000002441   -0.000017259   -0.000010021
     55        6           0.000040467    0.000014162   -0.000021078
     56        1          -0.000019109   -0.000000835    0.000003425
     57        1           0.000003830   -0.000016297    0.000002055
     58        6           0.000017713    0.000032972   -0.000037928
     59        8          -0.000003556   -0.000041581    0.000090513
     60        7          -0.000007779   -0.000033048   -0.000038904
     61        1          -0.000002144    0.000005582    0.000006508
     62        1           0.000004446    0.000003592    0.000010364
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000190595 RMS     0.000035276

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000120692 RMS     0.000018128
 Search for a local minimum.
 Step number  22 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17   18   19
                                                     20   21   22
 DE= -1.88D-06 DEPred=-1.20D-06 R= 1.57D+00
 TightC=F SS=  1.41D+00  RLast= 4.82D-02 DXNew= 9.4962D-01 1.4450D-01
 Trust test= 1.57D+00 RLast= 4.82D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  0
     Eigenvalues ---    0.00025   0.00103   0.00183   0.00225   0.00231
     Eigenvalues ---    0.00231   0.00244   0.00333   0.00426   0.00538
     Eigenvalues ---    0.00732   0.00809   0.00961   0.01357   0.01541
     Eigenvalues ---    0.01642   0.01746   0.01866   0.01875   0.01909
     Eigenvalues ---    0.02006   0.02075   0.02107   0.02212   0.02264
     Eigenvalues ---    0.02282   0.02370   0.02527   0.02640   0.02855
     Eigenvalues ---    0.03141   0.03277   0.03399   0.03672   0.03959
     Eigenvalues ---    0.04025   0.04154   0.04373   0.04452   0.04572
     Eigenvalues ---    0.04709   0.04796   0.04950   0.05045   0.05211
     Eigenvalues ---    0.05313   0.05341   0.05374   0.05393   0.05405
     Eigenvalues ---    0.05489   0.05519   0.05534   0.05549   0.05655
     Eigenvalues ---    0.05737   0.06055   0.06656   0.08285   0.08547
     Eigenvalues ---    0.08656   0.08933   0.09127   0.09141   0.09547
     Eigenvalues ---    0.10227   0.11299   0.11998   0.12087   0.12326
     Eigenvalues ---    0.12459   0.12524   0.12849   0.12932   0.13198
     Eigenvalues ---    0.13454   0.14924   0.15627   0.15879   0.15950
     Eigenvalues ---    0.15980   0.15989   0.15996   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16004   0.16008   0.16009   0.16026   0.16035
     Eigenvalues ---    0.16066   0.16155   0.16321   0.16677   0.19314
     Eigenvalues ---    0.20070   0.20609   0.21639   0.22128   0.22220
     Eigenvalues ---    0.22456   0.22683   0.22840   0.23010   0.23209
     Eigenvalues ---    0.23643   0.23898   0.24827   0.25053   0.25842
     Eigenvalues ---    0.26731   0.27313   0.27352   0.27562   0.28043
     Eigenvalues ---    0.28341   0.30145   0.30599   0.31023   0.31686
     Eigenvalues ---    0.32025   0.33728   0.33840   0.33882   0.33889
     Eigenvalues ---    0.33892   0.33907   0.33934   0.33935   0.33963
     Eigenvalues ---    0.33994   0.34040   0.34066   0.34080   0.34096
     Eigenvalues ---    0.34113   0.34122   0.34129   0.34148   0.34164
     Eigenvalues ---    0.34236   0.34292   0.34350   0.34489   0.35952
     Eigenvalues ---    0.36179   0.36286   0.36382   0.36909   0.38641
     Eigenvalues ---    0.39791   0.40493   0.42588   0.42810   0.44794
     Eigenvalues ---    0.45212   0.45450   0.45583   0.45653   0.45672
     Eigenvalues ---    0.48435   0.49637   0.49942   0.50700   0.54321
     Eigenvalues ---    0.54465   0.55950   0.71307   0.760021000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-3.28243844D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.32650    0.05067   -0.67686    0.10473    0.19496
 Iteration  1 RMS(Cart)=  0.00214960 RMS(Int)=  0.00001939
 Iteration  2 RMS(Cart)=  0.00000568 RMS(Int)=  0.00001925
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00001925
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00003   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00001   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00001   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00001   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00002   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00003   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089  -0.00001   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00001   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00002   0.00000   0.00000   0.00000   6.94882
    R1        2.91770  -0.00001  -0.00007   0.00001  -0.00010   2.91760
    R2        2.07063   0.00002  -0.00004   0.00003  -0.00001   2.07062
    R3        2.07126  -0.00001   0.00009  -0.00005   0.00005   2.07131
    R4        2.07520   0.00000   0.00001   0.00000   0.00003   2.07523
    R5        2.93798  -0.00001   0.00010  -0.00007   0.00002   2.93800
    R6        2.07449   0.00000   0.00000   0.00000   0.00001   2.07449
    R7        2.07474  -0.00001  -0.00001  -0.00001  -0.00003   2.07472
    R8        2.85817   0.00002   0.00003   0.00008   0.00011   2.85829
    R9        2.06742   0.00000  -0.00001   0.00001   0.00000   2.06742
   R10        2.07192   0.00000  -0.00002   0.00002   0.00001   2.07193
   R11        2.37818   0.00007   0.00008   0.00003   0.00008   2.37825
   R12        2.57123  -0.00009  -0.00022  -0.00010  -0.00036   2.57087
   R13        5.07536   0.00002   0.00754   0.00542   0.01301   5.08837
   R14        1.96937   0.00006   0.00014   0.00019   0.00033   1.96970
   R15        2.93792   0.00001  -0.00002   0.00004   0.00002   2.93794
   R16        2.07182   0.00000  -0.00001   0.00001  -0.00002   2.07180
   R17        2.07052   0.00000   0.00001   0.00000   0.00001   2.07053
   R18        2.07634   0.00000   0.00000   0.00000   0.00000   2.07634
   R19        2.84360   0.00000  -0.00007   0.00005  -0.00002   2.84357
   R20        2.06937   0.00000  -0.00001   0.00000  -0.00001   2.06936
   R21        2.07836   0.00000   0.00003  -0.00002   0.00002   2.07838
   R22        2.62190  -0.00001  -0.00002   0.00000  -0.00003   2.62188
   R23        2.65469   0.00001  -0.00005   0.00005   0.00000   2.65469
   R24        2.65876   0.00001   0.00009  -0.00001   0.00006   2.65882
   R25        2.04343   0.00000   0.00001   0.00002   0.00003   2.04346
   R26        2.58163  -0.00002  -0.00006   0.00001  -0.00005   2.58159
   R27        1.91291   0.00000   0.00001   0.00000   0.00001   1.91292
   R28        2.54136  -0.00001   0.00006  -0.00002   0.00004   2.54139
   R29        2.03390   0.00000  -0.00001   0.00001   0.00000   2.03390
   R30        3.81293   0.00002  -0.00023  -0.00002  -0.00025   3.81268
   R31        2.93440   0.00002   0.00007   0.00001   0.00008   2.93448
   R32        2.07407   0.00000   0.00000   0.00000  -0.00001   2.07406
   R33        2.07215   0.00000  -0.00001  -0.00001  -0.00001   2.07215
   R34        2.07138   0.00000  -0.00001   0.00001  -0.00001   2.07137
   R35        2.83688   0.00000  -0.00002   0.00000  -0.00002   2.83686
   R36        2.07039   0.00001  -0.00001   0.00001   0.00000   2.07040
   R37        2.07530  -0.00001   0.00001  -0.00002  -0.00002   2.07528
   R38        2.61716   0.00001   0.00011  -0.00002   0.00010   2.61726
   R39        2.65322  -0.00003  -0.00019  -0.00001  -0.00021   2.65301
   R40        2.64559  -0.00001  -0.00009   0.00000  -0.00009   2.64551
   R41        2.03592   0.00000   0.00000   0.00000   0.00000   2.03592
   R42        2.58887   0.00002   0.00006   0.00002   0.00008   2.58894
   R43        1.91458   0.00000   0.00001   0.00000   0.00001   1.91459
   R44        2.53715   0.00000   0.00006  -0.00002   0.00004   2.53719
   R45        2.03750   0.00000  -0.00001   0.00000  -0.00001   2.03750
   R46        3.74311   0.00000  -0.00013   0.00005  -0.00007   3.74304
   R47        2.86094  -0.00012  -0.00077  -0.00092  -0.00169   2.85925
   R48        1.85566  -0.00002  -0.00005  -0.00006  -0.00013   1.85553
   R49        3.54882  -0.00005  -0.00013  -0.00004  -0.00017   3.54865
   R50        3.93543   0.00003   0.00117  -0.00004   0.00115   3.93658
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07507   0.00000   0.00000   0.00001  -0.00001   2.07506
   R53        2.07162   0.00000  -0.00001   0.00000  -0.00001   2.07161
   R54        2.91464  -0.00002   0.00008  -0.00008   0.00002   2.91466
   R55        2.07536  -0.00003   0.00004  -0.00006  -0.00002   2.07534
   R56        2.06954   0.00001  -0.00004   0.00001  -0.00003   2.06952
   R57        2.94635   0.00002   0.00007   0.00000   0.00007   2.94642
   R58        2.07374   0.00001  -0.00002   0.00002   0.00000   2.07374
   R59        2.06989   0.00000  -0.00002   0.00001  -0.00001   2.06987
   R60        2.86951  -0.00001   0.00004  -0.00003   0.00002   2.86953
   R61        2.43037  -0.00004  -0.00019   0.00000  -0.00019   2.43018
   R62        2.55065   0.00003   0.00010   0.00000   0.00011   2.55075
   R63        1.92472   0.00000  -0.00006   0.00001  -0.00005   1.92467
   R64        1.91227   0.00000   0.00000  -0.00001  -0.00001   1.91226
    A1        1.94689   0.00000   0.00018  -0.00006   0.00013   1.94702
    A2        1.92961   0.00000   0.00004  -0.00001   0.00004   1.92964
    A3        1.92660   0.00001  -0.00010   0.00007  -0.00002   1.92659
    A4        1.89302   0.00000  -0.00009   0.00007  -0.00003   1.89299
    A5        1.88424  -0.00001   0.00009  -0.00005   0.00003   1.88428
    A6        1.88154  -0.00001  -0.00014  -0.00001  -0.00016   1.88138
    A7        1.96734   0.00000   0.00011  -0.00010   0.00000   1.96734
    A8        1.91597   0.00000  -0.00010   0.00004  -0.00005   1.91592
    A9        1.92117   0.00000   0.00006  -0.00001   0.00004   1.92121
   A10        1.89020   0.00000   0.00007   0.00006   0.00013   1.89033
   A11        1.89676   0.00000  -0.00019   0.00000  -0.00019   1.89657
   A12        1.86956   0.00000   0.00005   0.00002   0.00007   1.86963
   A13        1.91009   0.00002  -0.00023   0.00006  -0.00017   1.90992
   A14        1.93279   0.00000   0.00010   0.00005   0.00017   1.93296
   A15        1.91103  -0.00001  -0.00012   0.00004  -0.00009   1.91094
   A16        1.90934  -0.00001   0.00010  -0.00001   0.00009   1.90943
   A17        1.89840  -0.00001   0.00009  -0.00007   0.00003   1.89843
   A18        1.90183   0.00000   0.00005  -0.00007  -0.00002   1.90181
   A19        2.15756  -0.00004  -0.00028  -0.00012  -0.00042   2.15714
   A20        1.99910   0.00001   0.00006   0.00002   0.00011   1.99920
   A21        2.12427   0.00003   0.00022   0.00010   0.00031   2.12458
   A22        1.71963  -0.00004  -0.00137  -0.00081  -0.00212   1.71751
   A23        1.94119   0.00000   0.00075   0.00013   0.00088   1.94207
   A24        1.93938   0.00000   0.00002  -0.00005  -0.00002   1.93935
   A25        1.91889   0.00001  -0.00005   0.00006   0.00000   1.91889
   A26        1.95540   0.00000  -0.00005   0.00002  -0.00003   1.95537
   A27        1.88808   0.00000   0.00002  -0.00001   0.00002   1.88810
   A28        1.88829   0.00000  -0.00004   0.00000  -0.00004   1.88825
   A29        1.87125   0.00000   0.00011  -0.00002   0.00008   1.87133
   A30        1.97816  -0.00003   0.00005   0.00000   0.00003   1.97819
   A31        1.91392   0.00000   0.00010  -0.00006   0.00003   1.91395
   A32        1.90753   0.00001  -0.00005   0.00001  -0.00003   1.90750
   A33        1.88376   0.00001  -0.00001   0.00001   0.00000   1.88377
   A34        1.92052   0.00001  -0.00010   0.00006  -0.00004   1.92048
   A35        1.85589  -0.00001   0.00002  -0.00001   0.00000   1.85588
   A36        2.31312   0.00003  -0.00013   0.00005  -0.00008   2.31304
   A37        2.13460  -0.00002   0.00008  -0.00003   0.00006   2.13466
   A38        1.83503   0.00000   0.00005  -0.00002   0.00003   1.83506
   A39        1.90299  -0.00001  -0.00005   0.00000  -0.00005   1.90294
   A40        2.25311  -0.00001  -0.00011  -0.00002  -0.00012   2.25299
   A41        2.12689   0.00001   0.00016   0.00003   0.00018   2.12707
   A42        1.90474   0.00001   0.00001   0.00001   0.00002   1.90477
   A43        2.18662   0.00000   0.00007  -0.00003   0.00005   2.18666
   A44        2.19177   0.00000  -0.00008   0.00001  -0.00007   2.19170
   A45        1.91049   0.00000   0.00000  -0.00003  -0.00003   1.91046
   A46        2.16962   0.00001  -0.00003   0.00007   0.00004   2.16966
   A47        2.20287  -0.00001   0.00003  -0.00005  -0.00001   2.20286
   A48        1.87140   0.00001  -0.00002   0.00003   0.00002   1.87142
   A49        2.21249  -0.00003  -0.00019  -0.00008  -0.00022   2.21227
   A50        2.15963   0.00003   0.00007   0.00022   0.00023   2.15986
   A51        1.94415   0.00000  -0.00008   0.00003  -0.00004   1.94410
   A52        1.93196  -0.00001  -0.00008  -0.00001  -0.00010   1.93186
   A53        1.92701   0.00000   0.00005  -0.00003   0.00002   1.92703
   A54        1.89255   0.00001   0.00009   0.00001   0.00010   1.89265
   A55        1.88166   0.00000   0.00001  -0.00001   0.00001   1.88167
   A56        1.88463   0.00001   0.00002   0.00001   0.00003   1.88465
   A57        1.93637  -0.00001  -0.00016   0.00000  -0.00016   1.93621
   A58        1.91097   0.00000  -0.00002  -0.00005  -0.00006   1.91090
   A59        1.91877   0.00000   0.00001   0.00002   0.00002   1.91879
   A60        1.90605   0.00000  -0.00015   0.00001  -0.00014   1.90590
   A61        1.92953   0.00001   0.00027   0.00000   0.00027   1.92980
   A62        1.86053   0.00000   0.00006   0.00002   0.00008   1.86062
   A63        2.28908  -0.00006  -0.00051  -0.00009  -0.00058   2.28849
   A64        2.15329   0.00005   0.00044   0.00007   0.00049   2.15378
   A65        1.83337   0.00001   0.00002   0.00001   0.00004   1.83341
   A66        1.90616  -0.00001   0.00000  -0.00002  -0.00003   1.90614
   A67        2.26634  -0.00002  -0.00003  -0.00008  -0.00012   2.26622
   A68        2.11062   0.00002   0.00004   0.00010   0.00014   2.11077
   A69        1.90391   0.00000   0.00001   0.00000   0.00001   1.90393
   A70        2.18821   0.00002   0.00000   0.00008   0.00008   2.18828
   A71        2.19077  -0.00001  -0.00001  -0.00007  -0.00008   2.19069
   A72        1.90506  -0.00001  -0.00001  -0.00002  -0.00003   1.90503
   A73        2.17360   0.00000   0.00001  -0.00002  -0.00002   2.17358
   A74        2.20452   0.00001   0.00001   0.00005   0.00005   2.20457
   A75        1.87613   0.00001  -0.00002   0.00003   0.00001   1.87613
   A76        2.15124   0.00005   0.00037   0.00006   0.00046   2.15170
   A77        2.24776  -0.00006  -0.00029  -0.00004  -0.00036   2.24740
   A78        1.71569   0.00003   0.00045   0.00081   0.00126   1.71694
   A79        2.24355  -0.00004  -0.00075  -0.00070  -0.00145   2.24209
   A80        2.00829   0.00003   0.00061   0.00046   0.00106   2.00936
   A81        1.82346  -0.00003  -0.00167  -0.00217  -0.00390   1.81956
   A82        1.69244   0.00001   0.00020   0.00006   0.00023   1.69267
   A83        1.84181   0.00001  -0.00002   0.00037   0.00035   1.84216
   A84        2.04558   0.00004  -0.00031   0.00004  -0.00027   2.04531
   A85        2.60066  -0.00004  -0.00073  -0.00053  -0.00124   2.59942
   A86        1.60983  -0.00002  -0.00005  -0.00015  -0.00018   1.60965
   A87        1.67581   0.00002   0.00087   0.00019   0.00103   1.67684
   A88        1.88114   0.00000   0.00002  -0.00001   0.00002   1.88116
   A89        1.88114   0.00000   0.00005  -0.00002   0.00003   1.88118
   A90        1.94674   0.00000  -0.00003   0.00001  -0.00002   1.94672
   A91        1.88194   0.00000   0.00001  -0.00001   0.00001   1.88194
   A92        1.94638   0.00000   0.00001  -0.00003  -0.00002   1.94635
   A93        1.92389   0.00001  -0.00005   0.00005  -0.00001   1.92388
   A94        1.91119   0.00001  -0.00006   0.00007   0.00001   1.91120
   A95        1.91185   0.00001   0.00006  -0.00001   0.00006   1.91191
   A96        1.99736  -0.00002  -0.00001   0.00003   0.00002   1.99737
   A97        1.86397   0.00000   0.00011  -0.00002   0.00009   1.86406
   A98        1.88759   0.00000  -0.00009   0.00006  -0.00003   1.88757
   A99        1.88709  -0.00001  -0.00001  -0.00013  -0.00014   1.88695
   A100       1.92481  -0.00002  -0.00022  -0.00001  -0.00024   1.92457
   A101       1.92502   0.00000   0.00001   0.00005   0.00006   1.92508
   A102       1.88795   0.00002   0.00000   0.00004   0.00007   1.88801
   A103       1.89113   0.00000   0.00009  -0.00003   0.00006   1.89119
   A104       1.93627   0.00000   0.00012  -0.00001   0.00011   1.93638
   A105       1.89871  -0.00001   0.00000  -0.00004  -0.00005   1.89866
   A106       2.09332  -0.00004   0.00010  -0.00010  -0.00002   2.09330
   A107       2.07766   0.00002  -0.00010   0.00005  -0.00004   2.07762
   A108       2.11006   0.00003   0.00003   0.00001   0.00005   2.11011
   A109       2.31775  -0.00007  -0.00014   0.00007  -0.00001   2.31774
   A110       2.08094   0.00000   0.00015  -0.00003   0.00012   2.08105
   A111       2.11687  -0.00001   0.00008  -0.00010  -0.00002   2.11685
   A112       2.06595   0.00001  -0.00020   0.00007  -0.00013   2.06581
   A113       3.01106   0.00000   0.00087   0.00073   0.00164   3.01270
   A114       3.14639   0.00001   0.00001   0.00058   0.00059   3.14699
    D1        1.07727   0.00000  -0.00115  -0.00025  -0.00140   1.07586
    D2       -3.09725   0.00000  -0.00106  -0.00021  -0.00127  -3.09852
    D3       -1.04347   0.00000  -0.00102  -0.00018  -0.00119  -1.04466
    D4       -1.03073   0.00000  -0.00118  -0.00029  -0.00148  -1.03220
    D5        1.07794   0.00000  -0.00110  -0.00025  -0.00134   1.07660
    D6        3.13172   0.00000  -0.00105  -0.00021  -0.00127   3.13046
    D7       -3.11105   0.00000  -0.00097  -0.00031  -0.00129  -3.11234
    D8       -1.00238   0.00000  -0.00089  -0.00027  -0.00115  -1.00354
    D9        1.05140   0.00000  -0.00085  -0.00024  -0.00108   1.05032
   D10       -1.00467  -0.00001  -0.00034  -0.00009  -0.00042  -1.00509
   D11        1.10160   0.00000  -0.00029  -0.00003  -0.00032   1.10129
   D12       -3.08403   0.00000  -0.00024  -0.00007  -0.00030  -3.08433
   D13       -3.12800   0.00000  -0.00033  -0.00012  -0.00045  -3.12845
   D14       -1.02173   0.00000  -0.00028  -0.00006  -0.00035  -1.02207
   D15        1.07583   0.00000  -0.00023  -0.00010  -0.00033   1.07550
   D16        1.12986  -0.00001  -0.00033  -0.00017  -0.00050   1.12935
   D17       -3.04705   0.00000  -0.00028  -0.00012  -0.00040  -3.04745
   D18       -0.94950   0.00000  -0.00023  -0.00015  -0.00038  -0.94988
   D19       -1.15518   0.00001   0.00120   0.00128   0.00250  -1.15269
   D20        1.91511   0.00001   0.00123   0.00118   0.00244   1.91755
   D21        3.00752   0.00000   0.00115   0.00119   0.00234   3.00986
   D22       -0.20538   0.00000   0.00118   0.00109   0.00228  -0.20309
   D23        0.93197   0.00001   0.00097   0.00132   0.00230   0.93426
   D24       -2.28093   0.00001   0.00101   0.00123   0.00224  -2.27868
   D25       -3.04013   0.00000   0.00078   0.00059   0.00141  -3.03871
   D26        0.17772   0.00000   0.00075   0.00070   0.00148   0.17920
   D27       -3.03841   0.00001  -0.00074   0.00021  -0.00052  -3.03893
   D28        0.03339   0.00000  -0.00073   0.00010  -0.00061   0.03278
   D29       -0.69996  -0.00001  -0.00109  -0.00180  -0.00291  -0.70287
   D30       -0.59865  -0.00003  -0.00129  -0.00220  -0.00347  -0.60212
   D31        1.65219   0.00003  -0.00015  -0.00085  -0.00096   1.65123
   D32       -1.01001   0.00000  -0.00063   0.00013  -0.00049  -1.01050
   D33        1.09624   0.00000  -0.00053   0.00010  -0.00044   1.09580
   D34        3.12429   0.00000  -0.00049   0.00005  -0.00044   3.12385
   D35       -3.09972   0.00000  -0.00064   0.00014  -0.00050  -3.10022
   D36       -0.99347   0.00000  -0.00054   0.00010  -0.00045  -0.99392
   D37        1.03458   0.00000  -0.00050   0.00005  -0.00045   1.03413
   D38        1.10456   0.00000  -0.00070   0.00011  -0.00058   1.10398
   D39       -3.07237   0.00000  -0.00061   0.00008  -0.00053  -3.07290
   D40       -1.04432   0.00000  -0.00057   0.00003  -0.00053  -1.04485
   D41        2.16081  -0.00001  -0.00088  -0.00062  -0.00150   2.15930
   D42       -0.94389  -0.00001  -0.00121  -0.00068  -0.00190  -0.94579
   D43        0.03759   0.00000  -0.00103  -0.00055  -0.00157   0.03601
   D44       -3.06711   0.00000  -0.00136  -0.00061  -0.00197  -3.06908
   D45       -1.98066  -0.00001  -0.00099  -0.00056  -0.00155  -1.98221
   D46        1.19783  -0.00001  -0.00132  -0.00062  -0.00195   1.19588
   D47       -3.09422   0.00002  -0.00025   0.00047   0.00022  -3.09400
   D48        0.06892   0.00001  -0.00067   0.00018  -0.00043   0.06849
   D49        0.01507   0.00002   0.00003   0.00052   0.00057   0.01563
   D50       -3.10497   0.00000  -0.00039   0.00023  -0.00008  -3.10506
   D51        3.10277  -0.00001   0.00018  -0.00019   0.00000   3.10278
   D52       -0.02804  -0.00001   0.00011  -0.00016  -0.00005  -0.02809
   D53       -0.01066  -0.00001  -0.00006  -0.00024  -0.00030  -0.01095
   D54       -3.14147   0.00000  -0.00014  -0.00021  -0.00035   3.14137
   D55       -0.01422  -0.00003   0.00001  -0.00062  -0.00064  -0.01486
   D56        2.83470  -0.00002  -0.00051   0.00006  -0.00049   2.83420
   D57        3.10768  -0.00001   0.00039  -0.00035  -0.00005   3.10763
   D58       -0.32659   0.00000  -0.00013   0.00032   0.00010  -0.32649
   D59        0.28287  -0.00002   0.00250   0.00191   0.00437   0.28724
   D60        0.00209  -0.00001   0.00007  -0.00014  -0.00010   0.00200
   D61       -3.11883   0.00000  -0.00015  -0.00002  -0.00017  -3.11901
   D62        3.13286  -0.00001   0.00014  -0.00017  -0.00004   3.13282
   D63        0.01194   0.00000  -0.00008  -0.00005  -0.00012   0.01182
   D64        0.00733   0.00002  -0.00005   0.00046   0.00045   0.00778
   D65       -2.85262   0.00003   0.00050  -0.00013   0.00040  -2.85222
   D66        3.12777   0.00001   0.00018   0.00034   0.00053   3.12830
   D67        0.26782   0.00001   0.00073  -0.00025   0.00048   0.26829
   D68       -3.09933   0.00000   0.00053   0.00018   0.00062  -3.09871
   D69        0.41785   0.00004   0.00141   0.00051   0.00183   0.41968
   D70       -1.42129  -0.00001   0.00052   0.00004   0.00049  -1.42080
   D71       -0.29551   0.00000  -0.00009   0.00091   0.00075  -0.29476
   D72       -3.06151   0.00004   0.00079   0.00124   0.00195  -3.05956
   D73        1.38253  -0.00001  -0.00009   0.00077   0.00061   1.38314
   D74       -1.04923  -0.00001   0.00000   0.00005   0.00005  -1.04918
   D75        3.12893   0.00000   0.00031   0.00007   0.00038   3.12931
   D76        1.09050   0.00000   0.00024   0.00006   0.00030   1.09081
   D77        1.05793   0.00000   0.00000   0.00008   0.00008   1.05801
   D78       -1.04709   0.00001   0.00031   0.00010   0.00040  -1.04669
   D79       -3.08552   0.00000   0.00024   0.00009   0.00033  -3.08519
   D80       -3.13933   0.00000   0.00001   0.00006   0.00006  -3.13927
   D81        1.03884   0.00000   0.00031   0.00008   0.00039   1.03922
   D82       -0.99959   0.00000   0.00025   0.00007   0.00031  -0.99928
   D83       -1.42622   0.00001   0.00248  -0.00010   0.00237  -1.42384
   D84        1.56403   0.00000   0.00204  -0.00015   0.00188   1.56591
   D85        0.68172   0.00000   0.00225  -0.00015   0.00210   0.68381
   D86       -2.61122  -0.00001   0.00181  -0.00020   0.00161  -2.60961
   D87        2.72348   0.00001   0.00239  -0.00012   0.00227   2.72575
   D88       -0.56946   0.00000   0.00195  -0.00017   0.00178  -0.56768
   D89        2.99582  -0.00002  -0.00030  -0.00021  -0.00051   2.99531
   D90       -0.15762  -0.00001  -0.00049  -0.00025  -0.00074  -0.15836
   D91       -0.01503  -0.00001   0.00004  -0.00017  -0.00013  -0.01516
   D92        3.11472   0.00000  -0.00015  -0.00021  -0.00036   3.11436
   D93       -3.01475   0.00002   0.00024   0.00029   0.00052  -3.01422
   D94        0.15167   0.00002   0.00009   0.00019   0.00028   0.15195
   D95        0.00903   0.00001  -0.00016   0.00024   0.00008   0.00911
   D96       -3.10775   0.00000  -0.00030   0.00014  -0.00016  -3.10791
   D97        0.01580   0.00001   0.00010   0.00004   0.00014   0.01594
   D98       -3.00041   0.00001  -0.00038  -0.00031  -0.00069  -3.00110
   D99       -3.11519   0.00000   0.00026   0.00008   0.00034  -3.11484
   D100       0.15179   0.00001  -0.00021  -0.00027  -0.00049   0.15130
   D101       0.00053  -0.00001   0.00023  -0.00022   0.00000   0.00054
   D102      -3.13665  -0.00001   0.00041  -0.00017   0.00024  -3.13640
   D103       3.11726   0.00000   0.00037  -0.00012   0.00025   3.11751
   D104      -0.01992   0.00000   0.00056  -0.00007   0.00049  -0.01943
   D105      -0.00988   0.00000  -0.00020   0.00011  -0.00009  -0.00997
   D106       2.99715   0.00000   0.00038   0.00050   0.00088   2.99803
   D107       3.12720   0.00000  -0.00039   0.00006  -0.00033   3.12687
   D108      -0.14896   0.00000   0.00019   0.00045   0.00064  -0.14832
   D109       1.53874   0.00003  -0.00002  -0.00038  -0.00040   1.53834
   D110      -2.35933   0.00000  -0.00100  -0.00025  -0.00125  -2.36057
   D111      -0.51645  -0.00001   0.00028  -0.00040  -0.00013  -0.51658
   D112      -1.44923   0.00002  -0.00064  -0.00083  -0.00147  -1.45070
   D113       0.93588   0.00000  -0.00162  -0.00069  -0.00231   0.93357
   D114       2.77876  -0.00001  -0.00034  -0.00085  -0.00119   2.77757
   D115       0.52479   0.00002   0.00025   0.00084   0.00112   0.52591
   D116      -1.91467   0.00002   0.00038   0.00071   0.00112  -1.91354
   D117      -1.33537  -0.00006  -0.00029   0.00019  -0.00012  -1.33549
   D118       2.59162  -0.00003   0.00072   0.00014   0.00084   2.59245
   D119       0.76641  -0.00001  -0.00029   0.00041   0.00009   0.76649
   D120       0.84982  -0.00001   0.00043   0.00137   0.00176   0.85158
   D121      -1.50638   0.00002   0.00143   0.00132   0.00272  -1.50366
   D122       2.95159   0.00004   0.00042   0.00159   0.00197   2.95357
   D123       1.95000   0.00001   0.00115   0.00081   0.00194   1.95194
   D124      -2.60514   0.00002   0.00131   0.00080   0.00208  -2.60306
   D125       0.01431  -0.00003   0.00076   0.00025   0.00100   0.01531
   D126       3.10080   0.00000  -0.00083   0.00031  -0.00052   3.10028
   D127       1.06209  -0.00001  -0.00095   0.00029  -0.00067   1.06142
   D128      -1.06007   0.00000  -0.00099   0.00045  -0.00054  -1.06061
   D129      -1.07808   0.00000  -0.00082   0.00029  -0.00053  -1.07861
   D130      -3.11680  -0.00001  -0.00095   0.00027  -0.00068  -3.11747
   D131       1.04423   0.00000  -0.00098   0.00043  -0.00055   1.04368
   D132       1.01174   0.00000  -0.00084   0.00029  -0.00054   1.01120
   D133      -1.02698  -0.00001  -0.00097   0.00028  -0.00069  -1.02766
   D134       3.13405   0.00000  -0.00100   0.00044  -0.00056   3.13349
   D135       1.00265   0.00000   0.00217  -0.00008   0.00209   1.00474
   D136      -1.08552   0.00000   0.00219  -0.00007   0.00212  -1.08340
   D137       3.12303   0.00000   0.00218  -0.00007   0.00211   3.12514
   D138       3.13786   0.00000   0.00202   0.00007   0.00209   3.13995
   D139       1.04969   0.00001   0.00204   0.00008   0.00212   1.05181
   D140      -1.02495   0.00001   0.00204   0.00008   0.00212  -1.02284
   D141      -1.13303   0.00000   0.00210   0.00001   0.00210  -1.13092
   D142       3.06199   0.00000   0.00212   0.00002   0.00214   3.06413
   D143       0.98735   0.00000   0.00211   0.00002   0.00213   0.98948
   D144       1.35600   0.00000   0.00200  -0.00118   0.00082   1.35681
   D145      -1.71580   0.00000   0.00163  -0.00065   0.00097  -1.71483
   D146      -2.81391  -0.00001   0.00180  -0.00117   0.00063  -2.81327
   D147       0.39748  -0.00001   0.00144  -0.00065   0.00079   0.39827
   D148      -0.73526  -0.00001   0.00198  -0.00124   0.00074  -0.73452
   D149       2.47614  -0.00001   0.00162  -0.00072   0.00089   2.47703
   D150      -2.47015  -0.00002  -0.00083  -0.00048  -0.00135  -2.47150
   D151       0.60032  -0.00001  -0.00047  -0.00101  -0.00151   0.59882
   D152       2.92471   0.00000   0.00023  -0.00033  -0.00010   2.92461
   D153      -0.00291   0.00000   0.00009   0.00002   0.00011  -0.00280
   D154      -0.14640  -0.00001  -0.00014   0.00021   0.00006  -0.14634
   D155      -3.07401   0.00000  -0.00028   0.00055   0.00027  -3.07374
         Item               Value     Threshold  Converged?
 Maximum Force            0.000120     0.000450     YES
 RMS     Force            0.000018     0.000300     YES
 Maximum Displacement     0.007567     0.001800     NO 
 RMS     Displacement     0.002150     0.001200     NO 
 Predicted change in Energy=-8.227746D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.248464    0.286698    1.302179
      2          6           0       -5.229331    0.665133    0.171513
      3          6           0       -5.142272   -0.297560   -1.046193
      4          6           0       -3.726964   -0.307388   -1.579655
      5          8           0       -3.176832    0.691037   -2.112917
      6          8           0       -3.048737   -1.466336   -1.361341
      7          6           0       -1.473991    4.630555    1.937006
      8          6           0       -1.472363    4.349957    0.407845
      9          6           0       -0.510202    3.266724    0.001471
     10          6           0       -0.677218    2.074072   -0.687491
     11          7           0        0.852198    3.306241    0.341724
     12          6           0        1.461378    2.172763   -0.116975
     13          7           0        0.556223    1.399373   -0.742418
     14          6           0        5.912414    0.910553    1.905344
     15          6           0        5.884239   -0.481964    1.218702
     16          6           0        4.794702   -0.549989    0.188220
     17          6           0        3.436094   -0.788108    0.313492
     18          7           0        4.979579   -0.192535   -1.156778
     19          6           0        3.767615   -0.209015   -1.795367
     20          7           0        2.812906   -0.560656   -0.919284
     21          1           0       -3.207027    0.337059    0.965298
     22          1           0       -4.448377   -0.729472    1.661132
     23          1           0       -4.362699    0.971688    2.152885
     24          1           0       -6.258977    0.647857    0.551830
     25          1           0       -5.029550    1.687866   -0.174135
     26          1           0       -5.429314   -1.313327   -0.758565
     27          1           0       -5.815316    0.052244   -1.837886
     28          1           0       -1.718248    3.724876    2.504512
     29          1           0       -2.221171    5.395539    2.175822
     30          1           0       -0.502305    5.003995    2.288608
     31          1           0       -2.475025    4.047842    0.087620
     32          1           0       -1.242406    5.280166   -0.132024
     33          1           0       -1.568512    1.673025   -1.150180
     34          1           0        1.305545    4.052321    0.854110
     35          1           0        2.502694    1.942475    0.028072
     36          1           0        6.092467    1.712135    1.177569
     37          1           0        4.961888    1.110951    2.413996
     38          1           0        6.712036    0.951527    2.653948
     39          1           0        5.715491   -1.258184    1.973260
     40          1           0        6.860415   -0.694483    0.762700
     41          1           0        2.867562   -1.108215    1.170822
     42          1           0        5.870299    0.020565   -1.590011
     43          1           0        3.623137    0.022191   -2.838525
     44          8           0       -0.654746   -1.084871   -2.153179
     45          1           0       -2.053303   -1.383813   -1.659217
     46          1           0       -0.890474   -0.493254   -2.900550
     47         29           0        0.846672   -0.553388   -1.158369
     48          6           0       -2.502913   -2.044608    3.750780
     49          1           0       -3.052049   -2.988032    3.869532
     50          1           0       -1.745952   -1.994957    4.544705
     51          1           0       -3.210777   -1.222839    3.910102
     52          6           0       -1.863363   -1.933926    2.351627
     53          1           0       -1.359969   -0.962728    2.254360
     54          1           0       -2.647127   -1.962223    1.587266
     55          6           0       -0.827509   -3.052704    2.025456
     56          1           0       -1.295239   -4.041442    2.114098
     57          1           0        0.015016   -3.005790    2.723808
     58          6           0       -0.308724   -2.821887    0.617126
     59          8           0        0.570819   -1.909487    0.398681
     60          7           0       -0.842562   -3.528222   -0.401732
     61          1           0       -0.640887   -3.248764   -1.360146
     62          1           0       -1.576543   -4.206532   -0.243118
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1847227      0.1019216      0.0873724
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.6108432826 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19995 LenP2D=   75323.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000207    0.000098    0.000000 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97488965     A.U. after   13 cycles
            NFock= 13  Conv=0.37D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19995 LenP2D=   75323.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000019416    0.000004497   -0.000040798
      3        6           0.000006771    0.000031183    0.000069617
      4        6           0.000034736   -0.000054192   -0.000016151
      5        8           0.000035126    0.000056167   -0.000018597
      6        8          -0.000083286   -0.000023038    0.000003482
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000012100    0.000019453   -0.000007186
      9        6          -0.000024299    0.000011448   -0.000057224
     10        6           0.000020951   -0.000020751   -0.000003991
     11        7           0.000013618   -0.000003887    0.000024134
     12        6          -0.000018769    0.000010262   -0.000013563
     13        7           0.000050113    0.000048439   -0.000045225
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000004663    0.000006353    0.000004291
     16        6          -0.000017273   -0.000011494   -0.000002259
     17        6           0.000005808   -0.000013758   -0.000012497
     18        7           0.000016073   -0.000001301    0.000006060
     19        6          -0.000028736    0.000016755   -0.000011716
     20        7           0.000028856   -0.000038102    0.000034841
     21        1           0.000020868    0.000011881   -0.000008074
     22        1           0.000000883    0.000028050   -0.000010105
     23        1           0.000010653   -0.000001056    0.000000052
     24        1          -0.000001216    0.000001779   -0.000000129
     25        1           0.000002345   -0.000003931    0.000006065
     26        1          -0.000000666   -0.000002440   -0.000002626
     27        1          -0.000003702   -0.000011282   -0.000014605
     28        1          -0.000001327   -0.000004940    0.000001293
     29        1           0.000003401   -0.000002490    0.000005255
     30        1          -0.000003395    0.000001692    0.000001559
     31        1          -0.000000689    0.000004263    0.000005459
     32        1          -0.000006774   -0.000001126    0.000004628
     33        1          -0.000028913   -0.000048062    0.000077804
     34        1          -0.000006210    0.000000616   -0.000000181
     35        1           0.000003316   -0.000008198   -0.000006836
     36        1           0.000000019    0.000001204    0.000002723
     37        1           0.000004045   -0.000000199   -0.000003074
     38        1           0.000005575   -0.000002629    0.000002427
     39        1           0.000005737   -0.000005531    0.000012132
     40        1          -0.000014479    0.000006803   -0.000001790
     41        1           0.000006998    0.000002103    0.000006684
     42        1          -0.000004914   -0.000007389   -0.000011459
     43        1           0.000002883    0.000011425   -0.000000290
     44        8          -0.000126911    0.000056475    0.000052690
     45        1           0.000145113    0.000000065   -0.000026513
     46        1           0.000055850   -0.000038512   -0.000040697
     47       29          -0.000078851    0.000001443    0.000044261
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000157    0.000000247    0.000002733
     50        1           0.000003626    0.000001956    0.000003831
     51        1          -0.000002174   -0.000003329    0.000005085
     52        6           0.000018641    0.000049424    0.000049805
     53        1          -0.000019098   -0.000026734   -0.000004783
     54        1          -0.000009538    0.000004589   -0.000022205
     55        6           0.000017108    0.000007538   -0.000008674
     56        1          -0.000000567   -0.000011608    0.000001180
     57        1           0.000003110   -0.000009123    0.000003914
     58        6          -0.000085601   -0.000026411   -0.000037261
     59        8           0.000059910    0.000054165    0.000003015
     60        7          -0.000001430   -0.000024052   -0.000004965
     61        1           0.000006789    0.000012575   -0.000010382
     62        1           0.000001827    0.000001517    0.000015168
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000145113 RMS     0.000027435

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000086371 RMS     0.000015075
 Search for a local minimum.
 Step number  23 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17   18   19
                                                     20   21   22   23
 DE= -1.45D-06 DEPred=-8.23D-07 R= 1.76D+00
 TightC=F SS=  1.41D+00  RLast= 2.12D-02 DXNew= 9.4962D-01 6.3730D-02
 Trust test= 1.76D+00 RLast= 2.12D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  0
     Eigenvalues ---    0.00024   0.00105   0.00188   0.00221   0.00231
     Eigenvalues ---    0.00232   0.00244   0.00305   0.00424   0.00485
     Eigenvalues ---    0.00692   0.00792   0.00853   0.01417   0.01530
     Eigenvalues ---    0.01609   0.01795   0.01869   0.01884   0.01924
     Eigenvalues ---    0.02007   0.02076   0.02121   0.02240   0.02282
     Eigenvalues ---    0.02298   0.02370   0.02530   0.02688   0.02859
     Eigenvalues ---    0.03144   0.03275   0.03405   0.03683   0.03847
     Eigenvalues ---    0.03981   0.04079   0.04379   0.04452   0.04524
     Eigenvalues ---    0.04711   0.04759   0.04911   0.05048   0.05198
     Eigenvalues ---    0.05314   0.05341   0.05373   0.05391   0.05405
     Eigenvalues ---    0.05489   0.05519   0.05534   0.05549   0.05581
     Eigenvalues ---    0.05721   0.05985   0.06640   0.08285   0.08549
     Eigenvalues ---    0.08656   0.08831   0.08970   0.09138   0.09537
     Eigenvalues ---    0.10391   0.11263   0.11975   0.12120   0.12316
     Eigenvalues ---    0.12463   0.12522   0.12898   0.12970   0.13222
     Eigenvalues ---    0.13686   0.14857   0.15626   0.15913   0.15942
     Eigenvalues ---    0.15978   0.15990   0.15996   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16005   0.16007   0.16010   0.16028   0.16045
     Eigenvalues ---    0.16059   0.16139   0.16553   0.16653   0.19125
     Eigenvalues ---    0.20072   0.20739   0.21650   0.22059   0.22211
     Eigenvalues ---    0.22458   0.22714   0.22827   0.23024   0.23190
     Eigenvalues ---    0.23649   0.23880   0.24842   0.25032   0.25805
     Eigenvalues ---    0.26770   0.27308   0.27469   0.27566   0.28048
     Eigenvalues ---    0.28340   0.30156   0.30536   0.30918   0.31683
     Eigenvalues ---    0.32059   0.33729   0.33840   0.33885   0.33889
     Eigenvalues ---    0.33892   0.33908   0.33933   0.33935   0.33964
     Eigenvalues ---    0.33994   0.34041   0.34062   0.34080   0.34097
     Eigenvalues ---    0.34114   0.34122   0.34130   0.34141   0.34149
     Eigenvalues ---    0.34238   0.34295   0.34351   0.34491   0.35941
     Eigenvalues ---    0.36182   0.36293   0.36381   0.36915   0.38644
     Eigenvalues ---    0.39880   0.40872   0.42564   0.42861   0.44848
     Eigenvalues ---    0.45238   0.45451   0.45582   0.45655   0.45916
     Eigenvalues ---    0.48458   0.49607   0.49961   0.50421   0.54385
     Eigenvalues ---    0.54506   0.55778   0.72318   0.758561000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-2.01804232D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36259    0.02357   -0.63529    0.11716    0.13196
 Iteration  1 RMS(Cart)=  0.00138199 RMS(Int)=  0.00001356
 Iteration  2 RMS(Cart)=  0.00000181 RMS(Int)=  0.00001353
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00001353
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00003   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00005   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00002   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129  -0.00001   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00001   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00001   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00001   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00000   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00001   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00003   0.00000   0.00000   0.00000   6.94882
    R1        2.91760   0.00001  -0.00008   0.00006  -0.00004   2.91756
    R2        2.07062   0.00002   0.00001   0.00002   0.00003   2.07066
    R3        2.07131  -0.00003   0.00003  -0.00005  -0.00001   2.07131
    R4        2.07523   0.00000   0.00002  -0.00001   0.00002   2.07524
    R5        2.93800  -0.00003  -0.00001  -0.00007  -0.00008   2.93792
    R6        2.07449   0.00000   0.00000   0.00000   0.00001   2.07450
    R7        2.07472   0.00000  -0.00001  -0.00001  -0.00003   2.07469
    R8        2.85829   0.00002   0.00006   0.00007   0.00013   2.85842
    R9        2.06742   0.00000   0.00000   0.00000   0.00001   2.06743
   R10        2.07193   0.00001   0.00000   0.00003   0.00003   2.07196
   R11        2.37825   0.00004   0.00011   0.00003   0.00011   2.37836
   R12        2.57087  -0.00002  -0.00023  -0.00004  -0.00029   2.57058
   R13        5.08837  -0.00001  -0.00068   0.00483   0.00418   5.09255
   R14        1.96970   0.00005   0.00027   0.00022   0.00049   1.97019
   R15        2.93794   0.00001   0.00001   0.00002   0.00004   2.93798
   R16        2.07180   0.00001  -0.00001   0.00002  -0.00001   2.07179
   R17        2.07053   0.00000   0.00001  -0.00001   0.00000   2.07054
   R18        2.07634   0.00000   0.00000  -0.00001   0.00000   2.07633
   R19        2.84357   0.00000  -0.00003   0.00001  -0.00002   2.84356
   R20        2.06936   0.00000  -0.00001   0.00000  -0.00001   2.06935
   R21        2.07838   0.00000   0.00001  -0.00001   0.00000   2.07838
   R22        2.62188   0.00000  -0.00002   0.00001  -0.00002   2.62186
   R23        2.65469   0.00002   0.00000   0.00003   0.00003   2.65472
   R24        2.65882  -0.00001   0.00004  -0.00002   0.00001   2.65883
   R25        2.04346   0.00000   0.00000   0.00003   0.00002   2.04348
   R26        2.58159   0.00000  -0.00003   0.00000  -0.00003   2.58156
   R27        1.91292   0.00000   0.00000   0.00000   0.00000   1.91292
   R28        2.54139  -0.00002   0.00000   0.00000   0.00000   2.54140
   R29        2.03390   0.00000   0.00000   0.00000   0.00000   2.03390
   R30        3.81268   0.00000  -0.00002  -0.00014  -0.00016   3.81253
   R31        2.93448   0.00000   0.00008  -0.00002   0.00006   2.93454
   R32        2.07406   0.00000  -0.00001   0.00000  -0.00001   2.07406
   R33        2.07215   0.00000  -0.00001  -0.00001  -0.00001   2.07213
   R34        2.07137   0.00001   0.00000   0.00001   0.00000   2.07137
   R35        2.83686   0.00001  -0.00001   0.00001   0.00000   2.83686
   R36        2.07040   0.00001   0.00001   0.00001   0.00001   2.07041
   R37        2.07528  -0.00001  -0.00002  -0.00001  -0.00003   2.07525
   R38        2.61726  -0.00001   0.00007  -0.00001   0.00007   2.61733
   R39        2.65301   0.00001  -0.00014   0.00002  -0.00012   2.65289
   R40        2.64551   0.00000  -0.00004  -0.00003  -0.00007   2.64544
   R41        2.03592   0.00000   0.00000   0.00000  -0.00001   2.03592
   R42        2.58894   0.00000   0.00006   0.00001   0.00006   2.58901
   R43        1.91459   0.00000   0.00000   0.00000   0.00000   1.91459
   R44        2.53719  -0.00001   0.00002  -0.00001   0.00002   2.53721
   R45        2.03750   0.00000   0.00000   0.00000   0.00000   2.03750
   R46        3.74304   0.00001  -0.00005   0.00007   0.00003   3.74307
   R47        2.85925  -0.00009  -0.00132  -0.00090  -0.00222   2.85704
   R48        1.85553  -0.00002  -0.00006  -0.00004  -0.00011   1.85542
   R49        3.54865  -0.00003  -0.00034   0.00012  -0.00022   3.54843
   R50        3.93658  -0.00004   0.00066  -0.00030   0.00037   3.93695
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07506   0.00001   0.00000   0.00001   0.00001   2.07507
   R53        2.07161   0.00000   0.00000   0.00000   0.00000   2.07160
   R54        2.91466  -0.00002  -0.00001  -0.00005  -0.00004   2.91462
   R55        2.07534  -0.00003  -0.00004  -0.00003  -0.00007   2.07527
   R56        2.06952   0.00002  -0.00001   0.00002   0.00001   2.06953
   R57        2.94642   0.00001   0.00011  -0.00006   0.00005   2.94647
   R58        2.07374   0.00001   0.00001   0.00001   0.00002   2.07375
   R59        2.06987   0.00000   0.00001   0.00001   0.00002   2.06989
   R60        2.86953  -0.00001   0.00001  -0.00002   0.00000   2.86952
   R61        2.43018   0.00005  -0.00011   0.00006  -0.00005   2.43013
   R62        2.55075   0.00000   0.00007  -0.00003   0.00005   2.55080
   R63        1.92467   0.00001  -0.00005   0.00003  -0.00002   1.92465
   R64        1.91226   0.00000  -0.00001   0.00000  -0.00001   1.91225
    A1        1.94702  -0.00001   0.00010  -0.00008   0.00003   1.94705
    A2        1.92964  -0.00001   0.00005  -0.00002   0.00004   1.92968
    A3        1.92659   0.00001  -0.00001   0.00005   0.00005   1.92663
    A4        1.89299   0.00001  -0.00003   0.00008   0.00004   1.89303
    A5        1.88428  -0.00001   0.00000  -0.00005  -0.00006   1.88422
    A6        1.88138   0.00000  -0.00012   0.00002  -0.00011   1.88127
    A7        1.96734  -0.00003   0.00001  -0.00010  -0.00009   1.96725
    A8        1.91592   0.00001  -0.00004   0.00002  -0.00002   1.91590
    A9        1.92121   0.00000   0.00004  -0.00001   0.00003   1.92124
   A10        1.89033   0.00001   0.00005   0.00006   0.00010   1.89043
   A11        1.89657   0.00001  -0.00010   0.00003  -0.00007   1.89650
   A12        1.86963   0.00000   0.00004   0.00001   0.00005   1.86968
   A13        1.90992   0.00002  -0.00006   0.00005  -0.00001   1.90991
   A14        1.93296   0.00000   0.00010   0.00002   0.00013   1.93309
   A15        1.91094   0.00000  -0.00007   0.00008   0.00000   1.91094
   A16        1.90943  -0.00001   0.00004  -0.00001   0.00002   1.90945
   A17        1.89843  -0.00001   0.00001  -0.00006  -0.00004   1.89838
   A18        1.90181   0.00000  -0.00001  -0.00009  -0.00010   1.90170
   A19        2.15714  -0.00002  -0.00027  -0.00006  -0.00033   2.15680
   A20        1.99920   0.00000   0.00007   0.00003   0.00012   1.99933
   A21        2.12458   0.00002   0.00020   0.00002   0.00021   2.12479
   A22        1.71751   0.00000  -0.00047  -0.00060  -0.00103   1.71648
   A23        1.94207  -0.00004   0.00031  -0.00002   0.00028   1.94235
   A24        1.93935   0.00000  -0.00001  -0.00003  -0.00004   1.93931
   A25        1.91889   0.00001   0.00000   0.00002   0.00002   1.91891
   A26        1.95537   0.00000  -0.00002   0.00001  -0.00001   1.95536
   A27        1.88810   0.00000   0.00001  -0.00001   0.00001   1.88811
   A28        1.88825   0.00000  -0.00002   0.00000  -0.00001   1.88824
   A29        1.87133  -0.00001   0.00003   0.00001   0.00004   1.87136
   A30        1.97819  -0.00004  -0.00009  -0.00002  -0.00012   1.97807
   A31        1.91395   0.00000   0.00001  -0.00005  -0.00005   1.91391
   A32        1.90750   0.00001   0.00002   0.00003   0.00006   1.90755
   A33        1.88377   0.00002   0.00004  -0.00002   0.00002   1.88379
   A34        1.92048   0.00002   0.00002   0.00005   0.00008   1.92055
   A35        1.85588  -0.00001   0.00000   0.00002   0.00002   1.85590
   A36        2.31304   0.00004   0.00002   0.00001   0.00003   2.31307
   A37        2.13466  -0.00003  -0.00003  -0.00004  -0.00006   2.13460
   A38        1.83506  -0.00001   0.00000   0.00001   0.00001   1.83507
   A39        1.90294   0.00000  -0.00001  -0.00001  -0.00002   1.90292
   A40        2.25299   0.00001  -0.00007   0.00001  -0.00005   2.25294
   A41        2.12707  -0.00001   0.00008   0.00000   0.00007   2.12713
   A42        1.90477   0.00000   0.00002  -0.00002   0.00000   1.90476
   A43        2.18666   0.00000   0.00002  -0.00001   0.00001   2.18667
   A44        2.19170   0.00001  -0.00004   0.00003   0.00000   2.19170
   A45        1.91046   0.00000   0.00000   0.00001   0.00000   1.91046
   A46        2.16966   0.00001   0.00005   0.00002   0.00006   2.16973
   A47        2.20286  -0.00001  -0.00004  -0.00003  -0.00006   2.20280
   A48        1.87142   0.00002  -0.00001   0.00002   0.00001   1.87143
   A49        2.21227  -0.00005  -0.00030  -0.00017  -0.00043   2.21184
   A50        2.15986   0.00003   0.00018   0.00013   0.00027   2.16013
   A51        1.94410   0.00000  -0.00002   0.00002   0.00000   1.94410
   A52        1.93186   0.00000  -0.00008   0.00003  -0.00005   1.93181
   A53        1.92703  -0.00001  -0.00001  -0.00002  -0.00002   1.92701
   A54        1.89265   0.00000   0.00008  -0.00002   0.00006   1.89270
   A55        1.88167   0.00000   0.00000  -0.00001   0.00000   1.88166
   A56        1.88465   0.00000   0.00003   0.00000   0.00003   1.88468
   A57        1.93621   0.00000  -0.00011   0.00002  -0.00009   1.93611
   A58        1.91090   0.00000  -0.00004   0.00000  -0.00004   1.91086
   A59        1.91879   0.00000  -0.00001   0.00000  -0.00002   1.91877
   A60        1.90590   0.00001  -0.00010   0.00005  -0.00005   1.90585
   A61        1.92980  -0.00001   0.00019  -0.00005   0.00014   1.92994
   A62        1.86062   0.00000   0.00008  -0.00001   0.00006   1.86068
   A63        2.28849   0.00000  -0.00041   0.00005  -0.00035   2.28814
   A64        2.15378  -0.00001   0.00033  -0.00006   0.00026   2.15404
   A65        1.83341   0.00000   0.00001   0.00002   0.00003   1.83344
   A66        1.90614  -0.00001  -0.00003   0.00001  -0.00002   1.90612
   A67        2.26622  -0.00001  -0.00011  -0.00002  -0.00013   2.26609
   A68        2.11077   0.00001   0.00014   0.00001   0.00015   2.11091
   A69        1.90393   0.00000   0.00004  -0.00005  -0.00001   1.90392
   A70        2.18828   0.00001   0.00007   0.00004   0.00011   2.18839
   A71        2.19069  -0.00001  -0.00010   0.00001  -0.00010   2.19059
   A72        1.90503  -0.00001  -0.00005   0.00004  -0.00001   1.90502
   A73        2.17358   0.00000   0.00000  -0.00004  -0.00004   2.17354
   A74        2.20457   0.00001   0.00005   0.00000   0.00005   2.20462
   A75        1.87613   0.00001   0.00003  -0.00002   0.00001   1.87614
   A76        2.15170   0.00003   0.00039   0.00009   0.00050   2.15220
   A77        2.24740  -0.00004  -0.00038  -0.00004  -0.00043   2.24697
   A78        1.71694   0.00005  -0.00005   0.00075   0.00069   1.71763
   A79        2.24209  -0.00002  -0.00030  -0.00052  -0.00082   2.24127
   A80        2.00936  -0.00003   0.00074   0.00014   0.00089   2.01024
   A81        1.81956  -0.00005   0.00019  -0.00211  -0.00196   1.81760
   A82        1.69267   0.00000   0.00014   0.00002   0.00015   1.69282
   A83        1.84216   0.00001  -0.00020   0.00033   0.00013   1.84230
   A84        2.04531   0.00003   0.00052   0.00002   0.00055   2.04586
   A85        2.59942  -0.00002  -0.00045  -0.00041  -0.00085   2.59857
   A86        1.60965   0.00000  -0.00008  -0.00014  -0.00021   1.60944
   A87        1.67684   0.00000   0.00045   0.00014   0.00057   1.67742
   A88        1.88116   0.00000   0.00001  -0.00001   0.00000   1.88116
   A89        1.88118   0.00000   0.00002  -0.00002   0.00000   1.88117
   A90        1.94672   0.00000  -0.00004   0.00004   0.00000   1.94672
   A91        1.88194   0.00000  -0.00001  -0.00001  -0.00002   1.88193
   A92        1.94635   0.00000  -0.00002   0.00000  -0.00002   1.94633
   A93        1.92388   0.00001   0.00004   0.00001   0.00004   1.92392
   A94        1.91120   0.00001   0.00007   0.00001   0.00008   1.91128
   A95        1.91191   0.00001   0.00005   0.00001   0.00007   1.91198
   A96        1.99737  -0.00003  -0.00006   0.00003  -0.00003   1.99734
   A97        1.86406  -0.00001   0.00009  -0.00004   0.00005   1.86411
   A98        1.88757   0.00001  -0.00001   0.00001   0.00001   1.88757
   A99        1.88695   0.00000  -0.00014  -0.00003  -0.00017   1.88678
   A100       1.92457   0.00000  -0.00021   0.00009  -0.00013   1.92445
   A101       1.92508  -0.00001   0.00007  -0.00001   0.00005   1.92513
   A102       1.88801   0.00002   0.00007  -0.00006   0.00003   1.88804
   A103       1.89119   0.00000   0.00000  -0.00003  -0.00003   1.89116
   A104       1.93638  -0.00001   0.00007   0.00001   0.00007   1.93645
   A105       1.89866  -0.00001   0.00000   0.00001   0.00001   1.89866
   A106       2.09330  -0.00004  -0.00008  -0.00005  -0.00015   2.09315
   A107       2.07762   0.00002  -0.00001   0.00007   0.00006   2.07768
   A108       2.11011   0.00003   0.00011   0.00001   0.00013   2.11023
   A109       2.31774  -0.00004  -0.00024   0.00015  -0.00005   2.31769
   A110       2.08105   0.00000   0.00009   0.00000   0.00009   2.08114
   A111       2.11685  -0.00001  -0.00005  -0.00003  -0.00008   2.11677
   A112       2.06581   0.00002  -0.00005   0.00004  -0.00001   2.06580
   A113       3.01270   0.00001  -0.00053   0.00081   0.00031   3.01301
   A114       3.14699   0.00000   0.00006   0.00011   0.00017   3.14716
    D1        1.07586   0.00000  -0.00065  -0.00010  -0.00075   1.07511
    D2       -3.09852   0.00000  -0.00061  -0.00008  -0.00069  -3.09921
    D3       -1.04466   0.00000  -0.00056  -0.00006  -0.00062  -1.04528
    D4       -1.03220   0.00000  -0.00072  -0.00013  -0.00085  -1.03305
    D5        1.07660   0.00000  -0.00068  -0.00011  -0.00079   1.07581
    D6        3.13046   0.00000  -0.00063  -0.00009  -0.00072   3.12974
    D7       -3.11234   0.00000  -0.00059  -0.00018  -0.00077  -3.11311
    D8       -1.00354   0.00000  -0.00055  -0.00016  -0.00071  -1.00425
    D9        1.05032   0.00000  -0.00050  -0.00014  -0.00064   1.04968
   D10       -1.00509   0.00000  -0.00039  -0.00024  -0.00063  -1.00572
   D11        1.10129   0.00000  -0.00032  -0.00021  -0.00053   1.10076
   D12       -3.08433   0.00000  -0.00032  -0.00026  -0.00057  -3.08490
   D13       -3.12845   0.00000  -0.00038  -0.00024  -0.00062  -3.12907
   D14       -1.02207   0.00000  -0.00031  -0.00021  -0.00052  -1.02259
   D15        1.07550   0.00000  -0.00031  -0.00026  -0.00056   1.07494
   D16        1.12935  -0.00001  -0.00040  -0.00030  -0.00070   1.12865
   D17       -3.04745   0.00000  -0.00033  -0.00027  -0.00060  -3.04805
   D18       -0.94988   0.00000  -0.00033  -0.00031  -0.00065  -0.95053
   D19       -1.15269   0.00001   0.00129   0.00094   0.00224  -1.15044
   D20        1.91755   0.00000   0.00140   0.00087   0.00228   1.91983
   D21        3.00986   0.00000   0.00119   0.00089   0.00208   3.01194
   D22       -0.20309  -0.00001   0.00130   0.00081   0.00212  -0.20097
   D23        0.93426   0.00001   0.00117   0.00104   0.00222   0.93648
   D24       -2.27868   0.00001   0.00128   0.00097   0.00226  -2.27643
   D25       -3.03871   0.00000   0.00010   0.00061   0.00073  -3.03798
   D26        0.17920   0.00001  -0.00001   0.00069   0.00070   0.17990
   D27       -3.03893   0.00000   0.00007  -0.00016  -0.00009  -3.03902
   D28        0.03278   0.00000   0.00015  -0.00024  -0.00007   0.03270
   D29       -0.70287  -0.00001  -0.00039  -0.00158  -0.00198  -0.70485
   D30       -0.60212  -0.00003  -0.00040  -0.00196  -0.00235  -0.60447
   D31        1.65123  -0.00002   0.00025  -0.00103  -0.00075   1.65048
   D32       -1.01050   0.00000  -0.00024   0.00011  -0.00012  -1.01062
   D33        1.09580   0.00000  -0.00024   0.00003  -0.00021   1.09559
   D34        3.12385   0.00000  -0.00022   0.00004  -0.00018   3.12367
   D35       -3.10022   0.00000  -0.00025   0.00013  -0.00012  -3.10035
   D36       -0.99392   0.00000  -0.00025   0.00005  -0.00021  -0.99413
   D37        1.03413   0.00000  -0.00023   0.00005  -0.00018   1.03394
   D38        1.10398   0.00000  -0.00028   0.00010  -0.00018   1.10381
   D39       -3.07290   0.00000  -0.00028   0.00002  -0.00026  -3.07316
   D40       -1.04485   0.00000  -0.00027   0.00002  -0.00024  -1.04509
   D41        2.15930  -0.00002  -0.00105  -0.00100  -0.00205   2.15725
   D42       -0.94579   0.00000  -0.00089  -0.00051  -0.00141  -0.94721
   D43        0.03601   0.00000  -0.00103  -0.00091  -0.00193   0.03408
   D44       -3.06908   0.00001  -0.00087  -0.00042  -0.00129  -3.07037
   D45       -1.98221  -0.00001  -0.00106  -0.00095  -0.00201  -1.98422
   D46        1.19588   0.00000  -0.00090  -0.00046  -0.00137   1.19451
   D47       -3.09400   0.00001   0.00012   0.00024   0.00037  -3.09363
   D48        0.06849   0.00001   0.00005   0.00040   0.00050   0.06899
   D49        0.01563   0.00000  -0.00002  -0.00019  -0.00019   0.01544
   D50       -3.10506   0.00000  -0.00009  -0.00003  -0.00006  -3.10512
   D51        3.10278  -0.00001  -0.00018  -0.00018  -0.00035   3.10242
   D52       -0.02809  -0.00001  -0.00016  -0.00025  -0.00040  -0.02849
   D53       -0.01095   0.00000  -0.00006   0.00019   0.00013  -0.01082
   D54        3.14137   0.00000  -0.00003   0.00012   0.00008   3.14145
   D55       -0.01486   0.00000   0.00008   0.00012   0.00018  -0.01468
   D56        2.83420   0.00000  -0.00032   0.00007  -0.00028   2.83392
   D57        3.10763   0.00000   0.00015  -0.00003   0.00006   3.10769
   D58       -0.32649  -0.00001  -0.00026  -0.00007  -0.00040  -0.32689
   D59        0.28724  -0.00002  -0.00786  -0.00021  -0.00810   0.27914
   D60        0.00200   0.00000   0.00011  -0.00012  -0.00003   0.00197
   D61       -3.11901   0.00000  -0.00013  -0.00001  -0.00015  -3.11915
   D62        3.13282   0.00000   0.00009  -0.00006   0.00002   3.13285
   D63        0.01182   0.00000  -0.00015   0.00005  -0.00009   0.01172
   D64        0.00778   0.00000  -0.00012   0.00000  -0.00009   0.00769
   D65       -2.85222   0.00002   0.00037   0.00011   0.00049  -2.85173
   D66        3.12830  -0.00001   0.00013  -0.00011   0.00003   3.12833
   D67        0.26829   0.00002   0.00062   0.00000   0.00062   0.26891
   D68       -3.09871   0.00001   0.00107   0.00064   0.00165  -3.09706
   D69        0.41968   0.00003   0.00178   0.00088   0.00260   0.42228
   D70       -1.42080   0.00001   0.00114   0.00049   0.00159  -1.41921
   D71       -0.29476   0.00000   0.00055   0.00056   0.00105  -0.29371
   D72       -3.05956   0.00001   0.00126   0.00080   0.00200  -3.05756
   D73        1.38314   0.00000   0.00062   0.00041   0.00099   1.38414
   D74       -1.04918   0.00000   0.00002  -0.00004  -0.00002  -1.04920
   D75        3.12931   0.00000   0.00024  -0.00011   0.00013   3.12943
   D76        1.09081   0.00000   0.00018  -0.00010   0.00008   1.09089
   D77        1.05801   0.00001   0.00005  -0.00004   0.00001   1.05802
   D78       -1.04669   0.00000   0.00027  -0.00011   0.00016  -1.04653
   D79       -3.08519   0.00000   0.00021  -0.00010   0.00011  -3.08507
   D80       -3.13927   0.00001   0.00003  -0.00003   0.00000  -3.13927
   D81        1.03922   0.00000   0.00026  -0.00010   0.00015   1.03937
   D82       -0.99928   0.00000   0.00020  -0.00009   0.00010  -0.99918
   D83       -1.42384   0.00000   0.00126  -0.00044   0.00082  -1.42303
   D84        1.56591   0.00000   0.00054  -0.00037   0.00016   1.56607
   D85        0.68381   0.00000   0.00107  -0.00039   0.00067   0.68449
   D86       -2.60961   0.00000   0.00035  -0.00033   0.00002  -2.60960
   D87        2.72575   0.00001   0.00122  -0.00041   0.00080   2.72655
   D88       -0.56768   0.00000   0.00049  -0.00035   0.00014  -0.56753
   D89        2.99531  -0.00001  -0.00051  -0.00001  -0.00053   2.99478
   D90       -0.15836   0.00000  -0.00069   0.00008  -0.00061  -0.15897
   D91       -0.01516  -0.00001   0.00008  -0.00006   0.00002  -0.01514
   D92        3.11436   0.00000  -0.00009   0.00003  -0.00006   3.11430
   D93       -3.01422   0.00001   0.00057  -0.00008   0.00049  -3.01373
   D94        0.15195   0.00001   0.00049   0.00003   0.00053   0.15247
   D95        0.00911   0.00001  -0.00003  -0.00002  -0.00006   0.00905
   D96       -3.10791   0.00000  -0.00011   0.00009  -0.00002  -3.10793
   D97        0.01594   0.00000  -0.00010   0.00013   0.00002   0.01597
   D98       -3.00110   0.00001  -0.00042  -0.00010  -0.00053  -3.00162
   D99       -3.11484  -0.00001   0.00005   0.00005   0.00010  -3.11474
   D100       0.15130   0.00000  -0.00026  -0.00019  -0.00045   0.15085
   D101       0.00054  -0.00001  -0.00003   0.00011   0.00008   0.00061
   D102      -3.13640  -0.00001   0.00021  -0.00009   0.00012  -3.13629
   D103       3.11751   0.00000   0.00005  -0.00001   0.00004   3.11755
   D104      -0.01943   0.00000   0.00029  -0.00020   0.00009  -0.01935
   D105      -0.00997   0.00000   0.00008  -0.00014  -0.00006  -0.01003
   D106       2.99803   0.00000   0.00050   0.00012   0.00062   2.99865
   D107       3.12687   0.00000  -0.00016   0.00006  -0.00010   3.12676
   D108      -0.14832   0.00000   0.00026   0.00032   0.00058  -0.14774
   D109       1.53834   0.00002   0.00068  -0.00025   0.00043   1.53878
   D110      -2.36057   0.00001  -0.00037  -0.00009  -0.00046  -2.36103
   D111      -0.51658  -0.00001   0.00016  -0.00025  -0.00010  -0.51668
   D112      -1.45070   0.00002   0.00025  -0.00054  -0.00029  -1.45099
   D113       0.93357   0.00001  -0.00081  -0.00038  -0.00119   0.93238
   D114       2.77757  -0.00001  -0.00028  -0.00054  -0.00083   2.77674
   D115       0.52591   0.00002   0.00047   0.00084   0.00133   0.52724
   D116      -1.91354   0.00001   0.00034   0.00076   0.00113  -1.91242
   D117      -1.33549  -0.00004  -0.00187   0.00029  -0.00161  -1.33710
   D118       2.59245  -0.00002  -0.00083   0.00020  -0.00064   2.59181
   D119       0.76649  -0.00001  -0.00120   0.00046  -0.00076   0.76573
   D120       0.85158   0.00000  -0.00134   0.00116  -0.00021   0.85137
   D121      -1.50366   0.00001  -0.00029   0.00108   0.00076  -1.50290
   D122       2.95357   0.00003  -0.00066   0.00133   0.00064   2.95420
   D123       1.95194  -0.00002   0.00092   0.00032   0.00123   1.95316
   D124      -2.60306  -0.00001   0.00111   0.00027   0.00136  -2.60170
   D125       0.01531  -0.00003   0.00073  -0.00016   0.00056   0.01588
   D126       3.10028   0.00000  -0.00035   0.00026  -0.00009   3.10019
   D127       1.06142   0.00000  -0.00053   0.00030  -0.00023   1.06119
   D128      -1.06061   0.00000  -0.00035   0.00031  -0.00004  -1.06065
   D129      -1.07861   0.00000  -0.00037   0.00027  -0.00010  -1.07872
   D130      -3.11747   0.00000  -0.00055   0.00031  -0.00025  -3.11772
   D131       1.04368   0.00000  -0.00037   0.00032  -0.00006   1.04363
   D132       1.01120   0.00000  -0.00037   0.00026  -0.00011   1.01109
   D133      -1.02766   0.00000  -0.00055   0.00030  -0.00025  -1.02792
   D134       3.13349   0.00000  -0.00037   0.00031  -0.00006   3.13343
   D135       1.00474   0.00000   0.00123  -0.00038   0.00085   1.00559
   D136      -1.08340   0.00000   0.00132  -0.00039   0.00093  -1.08246
   D137       3.12514   0.00000   0.00124  -0.00036   0.00088   3.12602
   D138       3.13995   0.00000   0.00127  -0.00034   0.00094   3.14088
   D139       1.05181   0.00000   0.00136  -0.00035   0.00102   1.05283
   D140      -1.02284   0.00000   0.00128  -0.00032   0.00096  -1.02187
   D141      -1.13092   0.00000   0.00131  -0.00040   0.00091  -1.13002
   D142       3.06413   0.00000   0.00139  -0.00041   0.00099   3.06512
   D143       0.98948   0.00000   0.00131  -0.00038   0.00094   0.99041
   D144       1.35681   0.00000  -0.00042  -0.00035  -0.00077   1.35605
   D145      -1.71483  -0.00002  -0.00057  -0.00085  -0.00142  -1.71625
   D146      -2.81327   0.00001  -0.00059  -0.00028  -0.00086  -2.81414
   D147       0.39827  -0.00001  -0.00074  -0.00078  -0.00151   0.39676
   D148      -0.73452   0.00000  -0.00054  -0.00031  -0.00085  -0.73536
   D149       2.47703  -0.00002  -0.00069  -0.00080  -0.00150   2.47553
   D150      -2.47150  -0.00004  -0.00007  -0.00079  -0.00088  -2.47237
   D151       0.59882  -0.00003   0.00008  -0.00028  -0.00022   0.59860
   D152       2.92461   0.00000   0.00002   0.00042   0.00045   2.92505
   D153      -0.00280   0.00000   0.00010   0.00039   0.00049  -0.00231
   D154      -0.14634  -0.00001  -0.00012  -0.00008  -0.00020  -0.14654
   D155      -3.07374  -0.00001  -0.00004  -0.00011  -0.00016  -3.07390
         Item               Value     Threshold  Converged?
 Maximum Force            0.000086     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.005693     0.001800     NO 
 RMS     Displacement     0.001383     0.001200     NO 
 Predicted change in Energy=-5.464860D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.248605    0.286120    1.302497
      2          6           0       -5.229435    0.663707    0.171544
      3          6           0       -5.141244   -0.299102   -1.045934
      4          6           0       -3.725892   -0.307244   -1.579503
      5          8           0       -3.176588    0.692724   -2.110864
      6          8           0       -3.047056   -1.466100   -1.363558
      7          6           0       -1.473719    4.629529    1.938579
      8          6           0       -1.472054    4.350703    0.409073
      9          6           0       -0.509902    3.267865    0.001657
     10          6           0       -0.677204    2.074962   -0.686782
     11          7           0        0.852795    3.307852    0.340737
     12          6           0        1.461907    2.174481   -0.118270
     13          7           0        0.556432    1.400693   -0.742761
     14          6           0        5.912330    0.908832    1.905867
     15          6           0        5.883975   -0.483704    1.219198
     16          6           0        4.794548   -0.551371    0.188578
     17          6           0        3.435739   -0.788348    0.314246
     18          7           0        4.979384   -0.194150   -1.156418
     19          6           0        3.767221   -0.209707   -1.794727
     20          7           0        2.812439   -0.560458   -0.918353
     21          1           0       -3.207123    0.336469    0.965695
     22          1           0       -4.448394   -0.729833    1.662124
     23          1           0       -4.362987    0.971579    2.152817
     24          1           0       -6.259161    0.645772    0.551621
     25          1           0       -5.030250    1.686486   -0.174268
     26          1           0       -5.427060   -1.315195   -0.758225
     27          1           0       -5.814749    0.049719   -1.837690
     28          1           0       -1.718180    3.723218    2.504980
     29          1           0       -2.220767    5.394374    2.178262
     30          1           0       -0.501967    5.002329    2.290670
     31          1           0       -2.474715    4.048944    0.088525
     32          1           0       -1.242082    5.281505   -0.129764
     33          1           0       -1.568844    1.673557   -1.148520
     34          1           0        1.306378    4.054179    0.852559
     35          1           0        2.503436    1.944527    0.025779
     36          1           0        6.092682    1.710375    1.178129
     37          1           0        4.961757    1.109363    2.414362
     38          1           0        6.711854    0.949613    2.654590
     39          1           0        5.714799   -1.259855    1.973743
     40          1           0        6.860202   -0.696447    0.763448
     41          1           0        2.867304   -1.107988    1.171812
     42          1           0        5.870126    0.018212   -1.589974
     43          1           0        3.622725    0.021464   -2.837890
     44          8           0       -0.654005   -1.083162   -2.154663
     45          1           0       -2.051423   -1.382700   -1.661430
     46          1           0       -0.889249   -0.492039   -2.902498
     47         29           0        0.846269   -0.552212   -1.158063
     48          6           0       -2.503283   -2.046056    3.750434
     49          1           0       -3.052420   -2.989492    3.869094
     50          1           0       -1.745959   -1.996732    4.544037
     51          1           0       -3.211024   -1.224306    3.910388
     52          6           0       -1.864338   -1.934931    2.351063
     53          1           0       -1.361001   -0.963742    2.253802
     54          1           0       -2.648363   -1.963154    1.586961
     55          6           0       -0.828634   -3.053661    2.024127
     56          1           0       -1.296711   -4.042326    2.111855
     57          1           0        0.013753   -3.007625    2.722722
     58          6           0       -0.309465   -2.821743    0.616121
     59          8           0        0.569692   -1.908757    0.398731
     60          7           0       -0.842027   -3.528247   -0.403321
     61          1           0       -0.639919   -3.248467   -1.361537
     62          1           0       -1.575627   -4.207110   -0.245336
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846945      0.1019345      0.0873747
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.6050667062 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19995 LenP2D=   75323.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000153    0.000035    0.000028 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97489078     A.U. after   13 cycles
            NFock= 13  Conv=0.52D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19995 LenP2D=   75323.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000022502   -0.000002332   -0.000043719
      3        6           0.000012690    0.000025421    0.000057616
      4        6          -0.000014858    0.000029161   -0.000017717
      5        8           0.000037364   -0.000000109   -0.000012653
      6        8          -0.000050556   -0.000061656    0.000014507
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000006417    0.000012084   -0.000001939
      9        6          -0.000019855    0.000002474   -0.000026778
     10        6           0.000022253    0.000002059   -0.000020052
     11        7           0.000013423    0.000002703    0.000015640
     12        6          -0.000005965   -0.000002366   -0.000024461
     13        7           0.000034461    0.000025276   -0.000020079
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000008621    0.000015442    0.000005158
     16        6          -0.000059530   -0.000003175    0.000054995
     17        6           0.000029879   -0.000015308   -0.000019323
     18        7           0.000007977    0.000002762   -0.000034479
     19        6          -0.000007334    0.000021824    0.000002397
     20        7           0.000028818   -0.000043421    0.000012894
     21        1           0.000009579    0.000012471   -0.000009467
     22        1          -0.000000490    0.000024462   -0.000015442
     23        1           0.000009132    0.000000630   -0.000004781
     24        1          -0.000000856    0.000002751   -0.000001663
     25        1           0.000001753    0.000000218    0.000008770
     26        1          -0.000000714   -0.000002680   -0.000002682
     27        1          -0.000002066   -0.000010075   -0.000013914
     28        1          -0.000001675   -0.000005486    0.000000853
     29        1           0.000002604   -0.000002914    0.000004524
     30        1          -0.000003586    0.000001287    0.000001460
     31        1          -0.000001542    0.000002999    0.000002164
     32        1          -0.000003845   -0.000003104    0.000006120
     33        1          -0.000020104   -0.000048882    0.000064804
     34        1          -0.000005641    0.000002684   -0.000004372
     35        1           0.000003449   -0.000004838   -0.000003510
     36        1          -0.000002553    0.000002247    0.000001637
     37        1           0.000003275    0.000006025   -0.000002376
     38        1           0.000003388   -0.000002100    0.000003113
     39        1           0.000013120   -0.000004791    0.000008535
     40        1          -0.000010685    0.000001356   -0.000008743
     41        1          -0.000002697    0.000009253    0.000003256
     42        1          -0.000002221   -0.000008679   -0.000002027
     43        1          -0.000000134    0.000011914    0.000000033
     44        8          -0.000145728   -0.000016149    0.000063945
     45        1           0.000092924    0.000011819   -0.000024973
     46        1           0.000078878    0.000003157   -0.000048084
     47       29          -0.000023921    0.000022677    0.000060077
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000000402    0.000000905    0.000004130
     50        1           0.000002578    0.000002266    0.000002641
     51        1          -0.000003953   -0.000001890    0.000003351
     52        6           0.000031226    0.000007745    0.000033165
     53        1          -0.000012436   -0.000011136    0.000000854
     54        1          -0.000008315    0.000012584   -0.000013286
     55        6          -0.000020423    0.000016557   -0.000004046
     56        1           0.000010260   -0.000011147   -0.000002581
     57        1           0.000002886   -0.000000788   -0.000001665
     58        6          -0.000062659   -0.000105335   -0.000009163
     59        8           0.000051629    0.000107243   -0.000068355
     60        7           0.000000456    0.000008830    0.000018078
     61        1           0.000006707    0.000010597   -0.000011910
     62        1          -0.000003563    0.000004353    0.000009858
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000145728 RMS     0.000026573

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000085455 RMS     0.000013982
 Search for a local minimum.
 Step number  24 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17   18   19
                                                     20   21   22   23   24
 DE= -1.13D-06 DEPred=-5.46D-07 R= 2.07D+00
 TightC=F SS=  1.41D+00  RLast= 1.49D-02 DXNew= 9.4962D-01 4.4556D-02
 Trust test= 2.07D+00 RLast= 1.49D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  0
     Eigenvalues ---    0.00027   0.00104   0.00181   0.00208   0.00231
     Eigenvalues ---    0.00232   0.00243   0.00264   0.00414   0.00449
     Eigenvalues ---    0.00588   0.00770   0.00827   0.01421   0.01541
     Eigenvalues ---    0.01581   0.01765   0.01865   0.01888   0.01926
     Eigenvalues ---    0.02013   0.02084   0.02225   0.02246   0.02280
     Eigenvalues ---    0.02289   0.02381   0.02536   0.02702   0.02877
     Eigenvalues ---    0.03162   0.03268   0.03413   0.03670   0.03761
     Eigenvalues ---    0.03999   0.04077   0.04388   0.04455   0.04526
     Eigenvalues ---    0.04713   0.04742   0.04904   0.05061   0.05206
     Eigenvalues ---    0.05314   0.05340   0.05373   0.05387   0.05405
     Eigenvalues ---    0.05489   0.05520   0.05534   0.05549   0.05565
     Eigenvalues ---    0.05737   0.05943   0.06538   0.08286   0.08538
     Eigenvalues ---    0.08681   0.08715   0.08991   0.09140   0.09531
     Eigenvalues ---    0.10754   0.11146   0.11887   0.12125   0.12325
     Eigenvalues ---    0.12462   0.12518   0.12907   0.13030   0.13205
     Eigenvalues ---    0.13614   0.15013   0.15682   0.15931   0.15971
     Eigenvalues ---    0.15981   0.15991   0.15996   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16005   0.16009   0.16014   0.16031   0.16049
     Eigenvalues ---    0.16092   0.16140   0.16571   0.17270   0.18870
     Eigenvalues ---    0.20051   0.20773   0.21674   0.22030   0.22241
     Eigenvalues ---    0.22463   0.22820   0.22957   0.23071   0.23269
     Eigenvalues ---    0.23876   0.24636   0.24848   0.24996   0.25600
     Eigenvalues ---    0.26827   0.27292   0.27412   0.27597   0.28121
     Eigenvalues ---    0.28340   0.29629   0.30290   0.30834   0.31685
     Eigenvalues ---    0.32037   0.33729   0.33840   0.33884   0.33889
     Eigenvalues ---    0.33891   0.33909   0.33933   0.33935   0.33965
     Eigenvalues ---    0.33994   0.34039   0.34055   0.34080   0.34096
     Eigenvalues ---    0.34114   0.34123   0.34130   0.34148   0.34159
     Eigenvalues ---    0.34243   0.34291   0.34350   0.34497   0.35592
     Eigenvalues ---    0.35973   0.36213   0.36360   0.36509   0.38643
     Eigenvalues ---    0.39834   0.40940   0.42573   0.42818   0.44833
     Eigenvalues ---    0.45229   0.45450   0.45581   0.45654   0.46073
     Eigenvalues ---    0.48504   0.49744   0.50163   0.50498   0.54367
     Eigenvalues ---    0.54471   0.55895   0.73002   0.760801000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-1.61692895D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.74492   -0.56556   -0.35965    0.10552    0.07478
 Iteration  1 RMS(Cart)=  0.00164795 RMS(Int)=  0.00000393
 Iteration  2 RMS(Cart)=  0.00000196 RMS(Int)=  0.00000375
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000375
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00001   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00004   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00004   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00000   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00000   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00001   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00001   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00000   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00000   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00002   0.00000   0.00000   0.00000   6.94882
    R1        2.91756   0.00002  -0.00002   0.00004   0.00001   2.91758
    R2        2.07066   0.00001   0.00005   0.00000   0.00005   2.07070
    R3        2.07131  -0.00003  -0.00002  -0.00002  -0.00004   2.07126
    R4        2.07524   0.00000   0.00001  -0.00001   0.00001   2.07525
    R5        2.93792  -0.00002  -0.00008  -0.00006  -0.00015   2.93777
    R6        2.07450   0.00000   0.00000   0.00000   0.00000   2.07450
    R7        2.07469   0.00000  -0.00002  -0.00001  -0.00002   2.07466
    R8        2.85842   0.00000   0.00011   0.00001   0.00012   2.85854
    R9        2.06743   0.00000   0.00001   0.00001   0.00001   2.06744
   R10        2.07196   0.00001   0.00003   0.00002   0.00004   2.07200
   R11        2.37836   0.00001   0.00012   0.00000   0.00011   2.37848
   R12        2.57058   0.00003  -0.00022   0.00001  -0.00022   2.57036
   R13        5.09255  -0.00001  -0.00313   0.00556   0.00244   5.09498
   R14        1.97019   0.00005   0.00043   0.00019   0.00062   1.97081
   R15        2.93798   0.00001   0.00004   0.00002   0.00006   2.93804
   R16        2.07179   0.00001   0.00000   0.00001   0.00000   2.07180
   R17        2.07054   0.00000   0.00000   0.00000   0.00000   2.07054
   R18        2.07633   0.00000   0.00000   0.00000  -0.00001   2.07633
   R19        2.84356   0.00001   0.00001   0.00002   0.00002   2.84358
   R20        2.06935   0.00000  -0.00001   0.00000   0.00000   2.06934
   R21        2.07838  -0.00001  -0.00001  -0.00001  -0.00002   2.07836
   R22        2.62186   0.00000  -0.00002   0.00001  -0.00002   2.62184
   R23        2.65472   0.00002   0.00004   0.00002   0.00006   2.65479
   R24        2.65883  -0.00002  -0.00001   0.00000   0.00000   2.65883
   R25        2.04348   0.00000   0.00000   0.00002   0.00002   2.04350
   R26        2.58156   0.00001  -0.00001   0.00000  -0.00001   2.58155
   R27        1.91292   0.00000   0.00000   0.00000   0.00000   1.91292
   R28        2.54140  -0.00002  -0.00002   0.00001  -0.00001   2.54139
   R29        2.03390   0.00000   0.00001   0.00000   0.00001   2.03391
   R30        3.81253  -0.00001   0.00003  -0.00017  -0.00013   3.81239
   R31        2.93454  -0.00001   0.00005  -0.00003   0.00002   2.93456
   R32        2.07406   0.00000  -0.00001   0.00001   0.00000   2.07405
   R33        2.07213   0.00000  -0.00001   0.00000  -0.00001   2.07212
   R34        2.07137   0.00000   0.00001   0.00000   0.00001   2.07138
   R35        2.83686   0.00001   0.00000   0.00000   0.00000   2.83686
   R36        2.07041   0.00001   0.00002   0.00000   0.00002   2.07043
   R37        2.07525  -0.00001  -0.00003   0.00000  -0.00003   2.07522
   R38        2.61733  -0.00003   0.00005  -0.00005   0.00000   2.61733
   R39        2.65289   0.00004  -0.00008   0.00005  -0.00004   2.65285
   R40        2.64544   0.00000  -0.00005  -0.00001  -0.00005   2.64539
   R41        2.03592   0.00000   0.00000   0.00000   0.00000   2.03591
   R42        2.58901  -0.00001   0.00006  -0.00001   0.00004   2.58905
   R43        1.91459   0.00000   0.00000  -0.00001   0.00000   1.91459
   R44        2.53721  -0.00001   0.00001   0.00000   0.00000   2.53722
   R45        2.03750   0.00000   0.00000   0.00000   0.00001   2.03750
   R46        3.74307   0.00001   0.00005   0.00003   0.00009   3.74316
   R47        2.85704  -0.00004  -0.00193  -0.00061  -0.00254   2.85450
   R48        1.85542   0.00001  -0.00006  -0.00001  -0.00008   1.85534
   R49        3.54843   0.00001  -0.00030   0.00024  -0.00006   3.54837
   R50        3.93695  -0.00007   0.00006  -0.00032  -0.00025   3.93669
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07501
   R52        2.07507   0.00000   0.00001   0.00001   0.00001   2.07508
   R53        2.07160   0.00000   0.00000   0.00001   0.00000   2.07161
   R54        2.91462  -0.00001  -0.00007  -0.00001  -0.00008   2.91454
   R55        2.07527  -0.00002  -0.00008   0.00001  -0.00007   2.07520
   R56        2.06953   0.00002   0.00002  -0.00002   0.00000   2.06953
   R57        2.94647   0.00000   0.00004  -0.00002   0.00003   2.94650
   R58        2.07375   0.00001   0.00002  -0.00001   0.00002   2.07377
   R59        2.06989   0.00000   0.00003   0.00000   0.00003   2.06992
   R60        2.86952  -0.00001  -0.00002   0.00000  -0.00003   2.86950
   R61        2.43013   0.00009  -0.00002   0.00007   0.00005   2.43018
   R62        2.55080  -0.00003   0.00003  -0.00006  -0.00002   2.55078
   R63        1.92465   0.00002  -0.00002   0.00002   0.00000   1.92465
   R64        1.91225   0.00000  -0.00001   0.00000  -0.00001   1.91225
    A1        1.94705  -0.00001   0.00000  -0.00006  -0.00006   1.94699
    A2        1.92968  -0.00001   0.00004  -0.00005  -0.00001   1.92968
    A3        1.92663   0.00001   0.00006   0.00001   0.00008   1.92671
    A4        1.89303   0.00001   0.00005   0.00008   0.00012   1.89315
    A5        1.88422   0.00000  -0.00008  -0.00001  -0.00008   1.88414
    A6        1.88127   0.00001  -0.00008   0.00003  -0.00005   1.88122
    A7        1.96725  -0.00003  -0.00007  -0.00011  -0.00018   1.96707
    A8        1.91590   0.00001   0.00000   0.00003   0.00002   1.91592
    A9        1.92124   0.00000   0.00001  -0.00002  -0.00001   1.92122
   A10        1.89043   0.00001   0.00006   0.00006   0.00012   1.89055
   A11        1.89650   0.00002  -0.00003   0.00004   0.00001   1.89652
   A12        1.86968  -0.00001   0.00003   0.00002   0.00005   1.86973
   A13        1.90991   0.00001   0.00007  -0.00004   0.00003   1.90994
   A14        1.93309   0.00000   0.00008   0.00004   0.00012   1.93321
   A15        1.91094   0.00001   0.00002   0.00007   0.00009   1.91103
   A16        1.90945  -0.00001  -0.00001  -0.00001  -0.00003   1.90942
   A17        1.89838  -0.00001  -0.00006  -0.00001  -0.00006   1.89832
   A18        1.90170   0.00000  -0.00010  -0.00006  -0.00015   1.90155
   A19        2.15680   0.00000  -0.00024  -0.00003  -0.00027   2.15653
   A20        1.99933   0.00000   0.00011   0.00003   0.00015   1.99948
   A21        2.12479   0.00000   0.00013   0.00001   0.00013   2.12492
   A22        1.71648   0.00003  -0.00007  -0.00061  -0.00067   1.71581
   A23        1.94235  -0.00004  -0.00006   0.00006  -0.00001   1.94234
   A24        1.93931  -0.00001  -0.00004  -0.00003  -0.00006   1.93925
   A25        1.91891   0.00001   0.00004   0.00000   0.00004   1.91895
   A26        1.95536   0.00000   0.00000   0.00001   0.00001   1.95537
   A27        1.88811   0.00000   0.00000   0.00000   0.00000   1.88811
   A28        1.88824   0.00000  -0.00001  -0.00001  -0.00001   1.88823
   A29        1.87136   0.00000   0.00000   0.00003   0.00003   1.87139
   A30        1.97807  -0.00002  -0.00012   0.00004  -0.00008   1.97799
   A31        1.91391   0.00000  -0.00007   0.00000  -0.00008   1.91383
   A32        1.90755   0.00001   0.00007  -0.00003   0.00004   1.90759
   A33        1.88379   0.00001   0.00003  -0.00001   0.00003   1.88381
   A34        1.92055   0.00001   0.00010  -0.00001   0.00009   1.92064
   A35        1.85590   0.00000   0.00000   0.00000   0.00001   1.85591
   A36        2.31307   0.00002   0.00007   0.00000   0.00007   2.31314
   A37        2.13460  -0.00001  -0.00007   0.00001  -0.00006   2.13454
   A38        1.83507  -0.00001  -0.00001  -0.00001  -0.00003   1.83504
   A39        1.90292   0.00000   0.00001   0.00000   0.00000   1.90293
   A40        2.25294   0.00001  -0.00003   0.00004   0.00001   2.25295
   A41        2.12713  -0.00002   0.00002  -0.00003  -0.00001   2.12712
   A42        1.90476   0.00000   0.00000   0.00002   0.00002   1.90478
   A43        2.18667   0.00000  -0.00001  -0.00002  -0.00003   2.18664
   A44        2.19170   0.00001   0.00001   0.00000   0.00001   2.19171
   A45        1.91046  -0.00001   0.00000  -0.00002  -0.00003   1.91043
   A46        2.16973   0.00001   0.00007   0.00001   0.00008   2.16981
   A47        2.20280   0.00000  -0.00007   0.00002  -0.00005   2.20274
   A48        1.87143   0.00002   0.00001   0.00002   0.00003   1.87146
   A49        2.21184  -0.00005  -0.00039  -0.00017  -0.00055   2.21129
   A50        2.16013   0.00003   0.00031   0.00009   0.00039   2.16053
   A51        1.94410   0.00000   0.00002   0.00000   0.00001   1.94412
   A52        1.93181   0.00001  -0.00004   0.00003  -0.00001   1.93179
   A53        1.92701   0.00000  -0.00004   0.00000  -0.00003   1.92697
   A54        1.89270  -0.00001   0.00004  -0.00002   0.00001   1.89272
   A55        1.88166   0.00000  -0.00001   0.00000  -0.00001   1.88165
   A56        1.88468   0.00000   0.00003   0.00000   0.00003   1.88471
   A57        1.93611   0.00000  -0.00004  -0.00002  -0.00006   1.93605
   A58        1.91086   0.00000  -0.00005   0.00002  -0.00003   1.91083
   A59        1.91877   0.00000  -0.00002   0.00002   0.00000   1.91877
   A60        1.90585   0.00001  -0.00003   0.00006   0.00002   1.90588
   A61        1.92994  -0.00001   0.00009  -0.00005   0.00003   1.92997
   A62        1.86068   0.00000   0.00005  -0.00002   0.00004   1.86072
   A63        2.28814   0.00004  -0.00024   0.00008  -0.00016   2.28797
   A64        2.15404  -0.00003   0.00016  -0.00005   0.00011   2.15415
   A65        1.83344   0.00000   0.00003  -0.00002   0.00001   1.83345
   A66        1.90612   0.00000  -0.00002   0.00000  -0.00001   1.90610
   A67        2.26609   0.00000  -0.00013   0.00001  -0.00011   2.26598
   A68        2.11091   0.00000   0.00015  -0.00002   0.00013   2.11104
   A69        1.90392   0.00000  -0.00002   0.00003   0.00002   1.90393
   A70        2.18839   0.00000   0.00011  -0.00003   0.00008   2.18847
   A71        2.19059   0.00000  -0.00010   0.00000  -0.00010   2.19049
   A72        1.90502  -0.00001  -0.00001  -0.00005  -0.00006   1.90496
   A73        2.17354   0.00000  -0.00004   0.00002  -0.00001   2.17353
   A74        2.20462   0.00001   0.00004   0.00003   0.00007   2.20469
   A75        1.87614   0.00001   0.00001   0.00004   0.00005   1.87619
   A76        2.15220   0.00000   0.00040   0.00003   0.00044   2.15264
   A77        2.24697  -0.00002  -0.00035  -0.00008  -0.00044   2.24653
   A78        1.71763   0.00005   0.00002   0.00082   0.00084   1.71847
   A79        2.24127   0.00001  -0.00029  -0.00022  -0.00051   2.24076
   A80        2.01024  -0.00005   0.00076  -0.00019   0.00057   2.01081
   A81        1.81760  -0.00005   0.00032  -0.00226  -0.00196   1.81564
   A82        1.69282  -0.00001   0.00011  -0.00002   0.00008   1.69291
   A83        1.84230   0.00001  -0.00013   0.00032   0.00018   1.84248
   A84        2.04586   0.00002   0.00095   0.00010   0.00105   2.04691
   A85        2.59857   0.00000  -0.00041  -0.00037  -0.00078   2.59779
   A86        1.60944   0.00001  -0.00017  -0.00014  -0.00031   1.60913
   A87        1.67742  -0.00002   0.00022   0.00013   0.00034   1.67776
   A88        1.88116   0.00000   0.00000  -0.00001  -0.00001   1.88115
   A89        1.88117   0.00000  -0.00001  -0.00001  -0.00002   1.88115
   A90        1.94672   0.00000  -0.00001   0.00002   0.00001   1.94673
   A91        1.88193   0.00000  -0.00002  -0.00001  -0.00003   1.88190
   A92        1.94633   0.00000  -0.00002   0.00000  -0.00002   1.94632
   A93        1.92392   0.00001   0.00006   0.00000   0.00006   1.92398
   A94        1.91128   0.00000   0.00013  -0.00002   0.00010   1.91139
   A95        1.91198   0.00000   0.00006  -0.00006   0.00000   1.91198
   A96        1.99734  -0.00001  -0.00008   0.00011   0.00003   1.99737
   A97        1.86411  -0.00001   0.00005  -0.00003   0.00002   1.86412
   A98        1.88757   0.00001   0.00003   0.00001   0.00004   1.88761
   A99        1.88678   0.00000  -0.00018  -0.00001  -0.00019   1.88659
   A100       1.92445   0.00001  -0.00010   0.00007  -0.00004   1.92441
   A101       1.92513  -0.00001   0.00006   0.00002   0.00007   1.92520
   A102       1.88804   0.00002   0.00005  -0.00002   0.00003   1.88807
   A103       1.89116   0.00000  -0.00005  -0.00001  -0.00007   1.89110
   A104       1.93645  -0.00001   0.00004  -0.00003   0.00000   1.93645
   A105       1.89866   0.00000   0.00002  -0.00002   0.00000   1.89866
   A106       2.09315  -0.00001  -0.00018   0.00000  -0.00019   2.09296
   A107       2.07768   0.00001   0.00007   0.00003   0.00010   2.07779
   A108       2.11023   0.00000   0.00013  -0.00005   0.00008   2.11031
   A109       2.31769  -0.00001  -0.00010   0.00011   0.00002   2.31771
   A110       2.08114   0.00000   0.00007  -0.00003   0.00004   2.08118
   A111       2.11677  -0.00001  -0.00011  -0.00001  -0.00012   2.11665
   A112       2.06580   0.00001   0.00003  -0.00001   0.00002   2.06582
   A113       3.01301   0.00001  -0.00070   0.00081   0.00012   3.01313
   A114       3.14716   0.00000   0.00002   0.00020   0.00022   3.14738
    D1        1.07511   0.00000  -0.00031  -0.00015  -0.00046   1.07465
    D2       -3.09921   0.00000  -0.00028  -0.00013  -0.00042  -3.09963
    D3       -1.04528   0.00000  -0.00024  -0.00011  -0.00035  -1.04563
    D4       -1.03305   0.00000  -0.00040  -0.00017  -0.00057  -1.03363
    D5        1.07581   0.00000  -0.00037  -0.00015  -0.00053   1.07528
    D6        3.12974   0.00000  -0.00033  -0.00013  -0.00046   3.12928
    D7       -3.11311   0.00000  -0.00037  -0.00019  -0.00056  -3.11366
    D8       -1.00425   0.00000  -0.00034  -0.00017  -0.00051  -1.00475
    D9        1.04968   0.00000  -0.00029  -0.00015  -0.00044   1.04924
   D10       -1.00572   0.00000  -0.00051   0.00015  -0.00036  -1.00608
   D11        1.10076   0.00000  -0.00043   0.00013  -0.00030   1.10046
   D12       -3.08490   0.00000  -0.00049   0.00014  -0.00036  -3.08525
   D13       -3.12907   0.00000  -0.00051   0.00015  -0.00036  -3.12943
   D14       -1.02259   0.00000  -0.00043   0.00013  -0.00029  -1.02288
   D15        1.07494   0.00000  -0.00049   0.00014  -0.00035   1.07458
   D16        1.12865   0.00000  -0.00056   0.00008  -0.00049   1.12816
   D17       -3.04805   0.00000  -0.00048   0.00006  -0.00042  -3.04848
   D18       -0.95053   0.00000  -0.00054   0.00006  -0.00048  -0.95101
   D19       -1.15044   0.00000   0.00162   0.00073   0.00235  -1.14809
   D20        1.91983   0.00000   0.00160   0.00081   0.00241   1.92224
   D21        3.01194   0.00000   0.00149   0.00071   0.00220   3.01414
   D22       -0.20097  -0.00001   0.00147   0.00079   0.00226  -0.19871
   D23        0.93648   0.00001   0.00165   0.00079   0.00244   0.93892
   D24       -2.27643   0.00001   0.00163   0.00087   0.00250  -2.27393
   D25       -3.03798   0.00000  -0.00015   0.00069   0.00055  -3.03743
   D26        0.17990   0.00001  -0.00013   0.00060   0.00048   0.18039
   D27       -3.03902   0.00000   0.00039  -0.00016   0.00024  -3.03878
   D28        0.03270   0.00000   0.00035  -0.00008   0.00028   0.03298
   D29       -0.70485   0.00000  -0.00032  -0.00158  -0.00191  -0.70675
   D30       -0.60447  -0.00002  -0.00036  -0.00212  -0.00248  -0.60694
   D31        1.65048  -0.00003   0.00033  -0.00136  -0.00102   1.64945
   D32       -1.01062   0.00000   0.00006  -0.00006   0.00000  -1.01063
   D33        1.09559   0.00000  -0.00004  -0.00004  -0.00008   1.09551
   D34        3.12367   0.00000  -0.00004  -0.00006  -0.00009   3.12357
   D35       -3.10035   0.00000   0.00005  -0.00004   0.00001  -3.10033
   D36       -0.99413   0.00000  -0.00004  -0.00002  -0.00006  -0.99419
   D37        1.03394   0.00000  -0.00004  -0.00004  -0.00008   1.03387
   D38        1.10381   0.00000   0.00002  -0.00008  -0.00006   1.10375
   D39       -3.07316   0.00000  -0.00007  -0.00006  -0.00013  -3.07329
   D40       -1.04509   0.00000  -0.00007  -0.00008  -0.00015  -1.04523
   D41        2.15725  -0.00001  -0.00159  -0.00063  -0.00223   2.15502
   D42       -0.94721   0.00000  -0.00106  -0.00069  -0.00175  -0.94896
   D43        0.03408   0.00000  -0.00145  -0.00065  -0.00210   0.03198
   D44       -3.07037   0.00000  -0.00092  -0.00071  -0.00162  -3.07200
   D45       -1.98422  -0.00001  -0.00152  -0.00065  -0.00217  -1.98639
   D46        1.19451   0.00000  -0.00099  -0.00070  -0.00169   1.19282
   D47       -3.09363   0.00001   0.00048   0.00011   0.00059  -3.09304
   D48        0.06899   0.00001   0.00051   0.00006   0.00058   0.06957
   D49        0.01544   0.00001   0.00001   0.00016   0.00018   0.01562
   D50       -3.10512   0.00000   0.00004   0.00011   0.00017  -3.10495
   D51        3.10242  -0.00001  -0.00035  -0.00013  -0.00048   3.10194
   D52       -0.02849  -0.00001  -0.00039  -0.00014  -0.00052  -0.02902
   D53       -0.01082   0.00000   0.00006  -0.00018  -0.00012  -0.01094
   D54        3.14145   0.00000   0.00002  -0.00018  -0.00017   3.14129
   D55       -0.01468  -0.00001  -0.00008  -0.00009  -0.00017  -0.01485
   D56        2.83392  -0.00001  -0.00026  -0.00028  -0.00054   2.83339
   D57        3.10769   0.00000  -0.00010  -0.00005  -0.00016   3.10753
   D58       -0.32689   0.00000  -0.00028  -0.00023  -0.00053  -0.32742
   D59        0.27914  -0.00002  -0.01403   0.00013  -0.01391   0.26523
   D60        0.00197   0.00000  -0.00011   0.00013   0.00002   0.00199
   D61       -3.11915   0.00001  -0.00012   0.00007  -0.00006  -3.11921
   D62        3.13285   0.00000  -0.00007   0.00013   0.00006   3.13291
   D63        0.01172   0.00000  -0.00008   0.00007  -0.00001   0.01171
   D64        0.00769   0.00000   0.00011  -0.00003   0.00009   0.00778
   D65       -2.85173   0.00002   0.00043   0.00021   0.00064  -2.85109
   D66        3.12833   0.00000   0.00013   0.00004   0.00017   3.12850
   D67        0.26891   0.00001   0.00045   0.00027   0.00072   0.26963
   D68       -3.09706   0.00001   0.00163   0.00055   0.00217  -3.09489
   D69        0.42228   0.00001   0.00226   0.00079   0.00303   0.42531
   D70       -1.41921   0.00002   0.00166   0.00039   0.00205  -1.41717
   D71       -0.29371   0.00001   0.00135   0.00031   0.00165  -0.29207
   D72       -3.05756   0.00001   0.00197   0.00055   0.00251  -3.05505
   D73        1.38414   0.00001   0.00138   0.00016   0.00153   1.38566
   D74       -1.04920   0.00001  -0.00003  -0.00003  -0.00007  -1.04927
   D75        3.12943  -0.00001   0.00006  -0.00010  -0.00004   3.12939
   D76        1.09089   0.00000   0.00004  -0.00010  -0.00007   1.09082
   D77        1.05802   0.00001   0.00000  -0.00005  -0.00005   1.05797
   D78       -1.04653  -0.00001   0.00010  -0.00012  -0.00002  -1.04655
   D79       -3.08507   0.00000   0.00007  -0.00012  -0.00005  -3.08512
   D80       -3.13927   0.00001  -0.00001  -0.00003  -0.00004  -3.13931
   D81        1.03937   0.00000   0.00009  -0.00010  -0.00002   1.03935
   D82       -0.99918   0.00000   0.00006  -0.00010  -0.00004  -0.99922
   D83       -1.42303   0.00000   0.00021   0.00004   0.00025  -1.42277
   D84        1.56607   0.00000  -0.00028   0.00007  -0.00022   1.56585
   D85        0.68449   0.00000   0.00011   0.00009   0.00019   0.68468
   D86       -2.60960   0.00000  -0.00039   0.00011  -0.00028  -2.60987
   D87        2.72655   0.00000   0.00020   0.00007   0.00028   2.72683
   D88       -0.56753   0.00000  -0.00030   0.00010  -0.00020  -0.56773
   D89        2.99478  -0.00001  -0.00048   0.00009  -0.00039   2.99439
   D90       -0.15897   0.00000  -0.00049   0.00015  -0.00034  -0.15931
   D91       -0.01514  -0.00001  -0.00006   0.00007   0.00001  -0.01513
   D92        3.11430   0.00000  -0.00007   0.00013   0.00006   3.11436
   D93       -3.01373   0.00000   0.00046   0.00004   0.00050  -3.01324
   D94        0.15247   0.00000   0.00052  -0.00001   0.00052   0.15299
   D95        0.00905   0.00001   0.00004   0.00007   0.00011   0.00916
   D96       -3.10793   0.00000   0.00011   0.00002   0.00013  -3.10780
   D97        0.01597   0.00000   0.00006  -0.00019  -0.00013   0.01584
   D98       -3.00162   0.00001  -0.00038  -0.00009  -0.00047  -3.00209
   D99       -3.11474  -0.00001   0.00007  -0.00024  -0.00017  -3.11491
   D100       0.15085   0.00000  -0.00037  -0.00014  -0.00051   0.15034
   D101       0.00061  -0.00001  -0.00001  -0.00019  -0.00020   0.00041
   D102      -3.13629  -0.00001   0.00004  -0.00013  -0.00009  -3.13638
   D103       3.11755  -0.00001  -0.00007  -0.00014  -0.00022   3.11734
   D104      -0.01935   0.00000  -0.00003  -0.00008  -0.00011  -0.01946
   D105      -0.01003   0.00001  -0.00003   0.00023   0.00020  -0.00983
   D106       2.99865   0.00000   0.00051   0.00014   0.00065   2.99930
   D107       3.12676   0.00001  -0.00008   0.00017   0.00009   3.12686
   D108      -0.14774   0.00000   0.00047   0.00008   0.00054  -0.14720
   D109       1.53878   0.00001   0.00087   0.00005   0.00092   1.53970
   D110      -2.36103   0.00001   0.00000   0.00015   0.00014  -2.36089
   D111      -0.51668  -0.00002  -0.00007  -0.00003  -0.00010  -0.51678
   D112      -1.45099   0.00002   0.00029   0.00015   0.00045  -1.45055
   D113       0.93238   0.00002  -0.00058   0.00025  -0.00033   0.93205
   D114       2.77674  -0.00001  -0.00065   0.00008  -0.00057   2.77616
   D115       0.52724   0.00001   0.00066   0.00081   0.00148   0.52872
   D116      -1.91242  -0.00001   0.00045   0.00051   0.00097  -1.91145
   D117      -1.33710  -0.00002  -0.00254   0.00055  -0.00200  -1.33910
   D118       2.59181  -0.00002  -0.00166   0.00054  -0.00113   2.59068
   D119       0.76573   0.00000  -0.00147   0.00080  -0.00068   0.76505
   D120       0.85137   0.00001  -0.00186   0.00147  -0.00040   0.85097
   D121      -1.50290   0.00001  -0.00098   0.00146   0.00047  -1.50243
   D122       2.95420   0.00003  -0.00079   0.00171   0.00092   2.95512
   D123       1.95316  -0.00001   0.00075   0.00061   0.00136   1.95452
   D124      -2.60170  -0.00002   0.00089   0.00053   0.00142  -2.60029
   D125       0.01588  -0.00002   0.00048   0.00014   0.00061   0.01649
   D126       3.10019   0.00000   0.00007   0.00007   0.00014   3.10033
   D127       1.06119   0.00000  -0.00010   0.00016   0.00006   1.06125
   D128      -1.06065   0.00000   0.00015   0.00014   0.00029  -1.06036
   D129      -1.07872   0.00000   0.00005   0.00007   0.00012  -1.07859
   D130      -3.11772   0.00000  -0.00012   0.00016   0.00004  -3.11768
   D131       1.04363   0.00000   0.00013   0.00015   0.00027   1.04390
   D132       1.01109   0.00000   0.00005   0.00007   0.00012   1.01121
   D133      -1.02792   0.00000  -0.00011   0.00015   0.00004  -1.02788
   D134       3.13343   0.00000   0.00013   0.00014   0.00027   3.13370
   D135       1.00559   0.00000   0.00025  -0.00058  -0.00033   1.00526
   D136      -1.08246   0.00000   0.00035  -0.00062  -0.00027  -1.08273
   D137       3.12602   0.00000   0.00026  -0.00059  -0.00033   3.12569
   D138       3.14088   0.00000   0.00038  -0.00052  -0.00014   3.14074
   D139       1.05283   0.00000   0.00048  -0.00056  -0.00009   1.05274
   D140      -1.02187   0.00000   0.00039  -0.00054  -0.00014  -1.02202
   D141      -1.13002   0.00000   0.00036  -0.00056  -0.00021  -1.13022
   D142       3.06512   0.00000   0.00045  -0.00060  -0.00015   3.06497
   D143       0.99041   0.00000   0.00037  -0.00058  -0.00020   0.99021
   D144       1.35605  -0.00001  -0.00161  -0.00056  -0.00217   1.35388
   D145      -1.71625  -0.00001  -0.00205  -0.00009  -0.00214  -1.71838
   D146      -2.81414   0.00000  -0.00168  -0.00051  -0.00219  -2.81633
   D147       0.39676   0.00001  -0.00212  -0.00004  -0.00216   0.39460
   D148      -0.73536  -0.00001  -0.00171  -0.00056  -0.00227  -0.73763
   D149       2.47553   0.00000  -0.00215  -0.00009  -0.00224   2.47329
   D150      -2.47237  -0.00003  -0.00008  -0.00051  -0.00060  -2.47297
   D151       0.59860  -0.00003   0.00036  -0.00099  -0.00063   0.59797
   D152       2.92505  -0.00001   0.00033  -0.00026   0.00008   2.92513
   D153      -0.00231   0.00000   0.00037   0.00001   0.00038  -0.00193
   D154      -0.14654   0.00000  -0.00010   0.00022   0.00012  -0.14642
   D155      -3.07390   0.00001  -0.00007   0.00049   0.00042  -3.07348
         Item               Value     Threshold  Converged?
 Maximum Force            0.000085     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.009185     0.001800     NO 
 RMS     Displacement     0.001648     0.001200     NO 
 Predicted change in Energy=-4.945753D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.248313    0.285907    1.302926
      2          6           0       -5.229364    0.662654    0.171874
      3          6           0       -5.140357   -0.300444   -1.045216
      4          6           0       -3.725006   -0.307418   -1.578986
      5          8           0       -3.176153    0.693829   -2.108541
      6          8           0       -3.045917   -1.466433   -1.365432
      7          6           0       -1.472645    4.628590    1.940551
      8          6           0       -1.471659    4.351489    0.410698
      9          6           0       -0.509568    3.269168    0.001726
     10          6           0       -0.677324    2.075896   -0.685948
     11          7           0        0.853692    3.310009    0.338578
     12          6           0        1.462638    2.176711   -0.120816
     13          7           0        0.556535    1.402170   -0.743446
     14          6           0        5.912756    0.906622    1.906095
     15          6           0        5.883582   -0.485944    1.219498
     16          6           0        4.794045   -0.552967    0.188952
     17          6           0        3.435082   -0.788879    0.314970
     18          7           0        4.978787   -0.195680   -1.156019
     19          6           0        3.766405   -0.210014   -1.793989
     20          7           0        2.811645   -0.560303   -0.917403
     21          1           0       -3.206875    0.336402    0.965934
     22          1           0       -4.447850   -0.729863    1.663143
     23          1           0       -4.362682    0.971774    2.152922
     24          1           0       -6.259091    0.644208    0.551928
     25          1           0       -5.030729    1.685434   -0.174210
     26          1           0       -5.425190   -1.316751   -0.757259
     27          1           0       -5.814268    0.047379   -1.837098
     28          1           0       -1.716785    3.721582    2.505979
     29          1           0       -2.219641    5.393092    2.181488
     30          1           0       -0.500750    5.001012    2.292635
     31          1           0       -2.474450    4.049949    0.090360
     32          1           0       -1.242102    5.282910   -0.127227
     33          1           0       -1.569460    1.673867   -1.146208
     34          1           0        1.307718    4.056857    0.849243
     35          1           0        2.504521    1.947312    0.021584
     36          1           0        6.093591    1.708027    1.178327
     37          1           0        4.962303    1.107723    2.414574
     38          1           0        6.712324    0.946943    2.654804
     39          1           0        5.713973   -1.261940    1.974119
     40          1           0        6.859656   -0.699258    0.763721
     41          1           0        2.866733   -1.108162    1.172723
     42          1           0        5.869552    0.015947   -1.589884
     43          1           0        3.621818    0.021560   -2.837055
     44          8           0       -0.653908   -1.081712   -2.155590
     45          1           0       -2.049983   -1.382110   -1.663191
     46          1           0       -0.888623   -0.491020   -2.903876
     47         29           0        0.845488   -0.551040   -1.157584
     48          6           0       -2.503291   -2.047510    3.749894
     49          1           0       -3.053540   -2.990478    3.867118
     50          1           0       -1.746125   -2.000148    4.543777
     51          1           0       -3.210140   -1.225183    3.910835
     52          6           0       -1.863826   -1.935211    2.350899
     53          1           0       -1.359217   -0.964584    2.255056
     54          1           0       -2.647664   -1.961438    1.586532
     55          6           0       -0.829586   -3.054899    2.022541
     56          1           0       -1.299009   -4.043047    2.108999
     57          1           0        0.012861   -3.010975    2.721219
     58          6           0       -0.310063   -2.821891    0.614860
     59          8           0        0.568572   -1.908125    0.398500
     60          7           0       -0.841708   -3.528122   -0.405233
     61          1           0       -0.639335   -3.247698   -1.363202
     62          1           0       -1.575148   -4.207308   -0.247908
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846659      0.1019562      0.0873789
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.6538754071 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19996 LenP2D=   75318.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000146   -0.000008    0.000046 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97489191     A.U. after   16 cycles
            NFock= 16  Conv=0.36D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19996 LenP2D=   75318.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000015324   -0.000003489   -0.000028589
      3        6           0.000012120    0.000008287    0.000023608
      4        6          -0.000048466    0.000085731   -0.000019717
      5        8           0.000024451   -0.000042986   -0.000005402
      6        8          -0.000004333   -0.000068521    0.000025806
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000001685    0.000002113    0.000000493
      9        6           0.000003190    0.000011763   -0.000020141
     10        6           0.000003847    0.000003260   -0.000004132
     11        7           0.000006533    0.000004460    0.000021857
     12        6          -0.000002414   -0.000007853   -0.000022089
     13        7           0.000024942    0.000010037   -0.000035555
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000009712    0.000016256    0.000002755
     16        6          -0.000067574    0.000001247    0.000070276
     17        6           0.000028717   -0.000020499   -0.000024472
     18        7           0.000011201    0.000026212   -0.000053980
     19        6           0.000021278   -0.000008988    0.000024071
     20        7           0.000001557   -0.000013131   -0.000000947
     21        1          -0.000002069    0.000007678   -0.000005251
     22        1          -0.000000656    0.000009874   -0.000012469
     23        1           0.000004378    0.000001216   -0.000006778
     24        1           0.000000375    0.000002470   -0.000001427
     25        1           0.000000462    0.000002702    0.000007307
     26        1          -0.000000607   -0.000000919   -0.000001527
     27        1          -0.000000168   -0.000005713   -0.000007217
     28        1          -0.000000927   -0.000003048    0.000000776
     29        1           0.000000147   -0.000002343    0.000000100
     30        1          -0.000001653   -0.000000921   -0.000000196
     31        1          -0.000000785   -0.000000617   -0.000001550
     32        1           0.000001007   -0.000001635    0.000003956
     33        1          -0.000013591   -0.000046760    0.000057068
     34        1          -0.000002115    0.000003850   -0.000003362
     35        1           0.000000664    0.000000567    0.000001737
     36        1          -0.000003593    0.000002061    0.000000188
     37        1           0.000001240    0.000008525   -0.000001057
     38        1          -0.000000132   -0.000000716    0.000002292
     39        1           0.000014298   -0.000003125    0.000001199
     40        1          -0.000002728   -0.000002498   -0.000010578
     41        1          -0.000010364    0.000011171   -0.000003699
     42        1           0.000003685   -0.000003930    0.000007692
     43        1          -0.000002236    0.000004281    0.000001270
     44        8          -0.000138915   -0.000071120    0.000058904
     45        1           0.000020468    0.000018111   -0.000026223
     46        1           0.000089917    0.000033427   -0.000044086
     47       29           0.000031951    0.000038858    0.000072921
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000000407    0.000000712    0.000003957
     50        1          -0.000000395    0.000001562    0.000001232
     51        1          -0.000002018   -0.000000155   -0.000001429
     52        6           0.000030578   -0.000024111   -0.000001298
     53        1          -0.000000651    0.000005242    0.000004539
     54        1          -0.000006443    0.000014360   -0.000004262
     55        6          -0.000026182    0.000004679    0.000008583
     56        1           0.000014977   -0.000006950   -0.000002966
     57        1           0.000000176    0.000004808    0.000001024
     58        6          -0.000073094   -0.000081048    0.000002566
     59        8           0.000043058    0.000095870   -0.000105530
     60        7           0.000007619    0.000019455    0.000035983
     61        1           0.000005828    0.000005185   -0.000014013
     62        1          -0.000003733   -0.000000985    0.000000929
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000138915 RMS     0.000026898

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000084060 RMS     0.000013750
 Search for a local minimum.
 Step number  25 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17   18   19
                                                     20   21   22   23   24
                                                     25
 DE= -1.12D-06 DEPred=-4.95D-07 R= 2.27D+00
 TightC=F SS=  1.41D+00  RLast= 1.92D-02 DXNew= 9.4962D-01 5.7540D-02
 Trust test= 2.27D+00 RLast= 1.92D-02 DXMaxT set to 5.65D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  0
     Eigenvalues ---    0.00027   0.00099   0.00146   0.00200   0.00231
     Eigenvalues ---    0.00232   0.00237   0.00249   0.00401   0.00440
     Eigenvalues ---    0.00597   0.00766   0.00844   0.01415   0.01540
     Eigenvalues ---    0.01574   0.01752   0.01864   0.01889   0.01934
     Eigenvalues ---    0.02014   0.02092   0.02202   0.02250   0.02274
     Eigenvalues ---    0.02292   0.02386   0.02531   0.02727   0.02889
     Eigenvalues ---    0.03182   0.03276   0.03412   0.03669   0.03865
     Eigenvalues ---    0.04016   0.04091   0.04358   0.04456   0.04577
     Eigenvalues ---    0.04711   0.04767   0.04932   0.05080   0.05171
     Eigenvalues ---    0.05314   0.05342   0.05374   0.05385   0.05406
     Eigenvalues ---    0.05488   0.05520   0.05533   0.05550   0.05572
     Eigenvalues ---    0.05752   0.05933   0.06395   0.08284   0.08511
     Eigenvalues ---    0.08638   0.08720   0.08984   0.09142   0.09528
     Eigenvalues ---    0.10762   0.10840   0.11779   0.12107   0.12329
     Eigenvalues ---    0.12461   0.12516   0.12889   0.13070   0.13133
     Eigenvalues ---    0.13330   0.15104   0.15719   0.15921   0.15973
     Eigenvalues ---    0.15984   0.15991   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16004
     Eigenvalues ---    0.16005   0.16010   0.16016   0.16032   0.16058
     Eigenvalues ---    0.16096   0.16188   0.16482   0.17293   0.18751
     Eigenvalues ---    0.20046   0.20674   0.21666   0.22068   0.22243
     Eigenvalues ---    0.22455   0.22816   0.23030   0.23078   0.23256
     Eigenvalues ---    0.23869   0.24690   0.24850   0.25182   0.26180
     Eigenvalues ---    0.26807   0.27219   0.27328   0.27587   0.28084
     Eigenvalues ---    0.28356   0.29892   0.30379   0.30909   0.31713
     Eigenvalues ---    0.32010   0.33727   0.33841   0.33882   0.33889
     Eigenvalues ---    0.33892   0.33909   0.33933   0.33935   0.33964
     Eigenvalues ---    0.33994   0.34039   0.34060   0.34080   0.34096
     Eigenvalues ---    0.34113   0.34123   0.34131   0.34148   0.34201
     Eigenvalues ---    0.34247   0.34289   0.34349   0.34497   0.35569
     Eigenvalues ---    0.35964   0.36212   0.36361   0.36500   0.38651
     Eigenvalues ---    0.39833   0.40677   0.42612   0.42780   0.44808
     Eigenvalues ---    0.45229   0.45451   0.45582   0.45656   0.45827
     Eigenvalues ---    0.48490   0.49744   0.50048   0.50909   0.54291
     Eigenvalues ---    0.54473   0.56307   0.72279   0.764081000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-1.46732514D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.67214   -0.46359   -0.47002    0.19879    0.06268
 Iteration  1 RMS(Cart)=  0.00166525 RMS(Int)=  0.00000124
 Iteration  2 RMS(Cart)=  0.00000177 RMS(Int)=  0.00000060
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000060
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00001   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00002   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00004   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00000   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00000   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00002   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00001   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00000   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00000   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00000   0.00000   0.00000   0.00000   6.94882
    R1        2.91758   0.00002   0.00003   0.00003   0.00006   2.91764
    R2        2.07070   0.00000   0.00004  -0.00001   0.00004   2.07074
    R3        2.07126  -0.00001  -0.00005   0.00000  -0.00005   2.07121
    R4        2.07525  -0.00001   0.00000   0.00000   0.00000   2.07524
    R5        2.93777  -0.00001  -0.00013  -0.00001  -0.00014   2.93764
    R6        2.07450   0.00000   0.00000   0.00000   0.00000   2.07450
    R7        2.07466   0.00000  -0.00001  -0.00001  -0.00002   2.07464
    R8        2.85854  -0.00001   0.00007   0.00000   0.00008   2.85861
    R9        2.06744   0.00000   0.00001   0.00000   0.00001   2.06745
   R10        2.07200   0.00000   0.00004   0.00001   0.00004   2.07204
   R11        2.37848  -0.00002   0.00008  -0.00003   0.00005   2.37852
   R12        2.57036   0.00005  -0.00010   0.00000  -0.00010   2.57027
   R13        5.09498   0.00000  -0.00269   0.00670   0.00400   5.09899
   R14        1.97081   0.00003   0.00043   0.00009   0.00052   1.97133
   R15        2.93804   0.00000   0.00004   0.00002   0.00006   2.93810
   R16        2.07180   0.00000   0.00001   0.00000   0.00001   2.07180
   R17        2.07054   0.00000   0.00000   0.00000   0.00000   2.07054
   R18        2.07633   0.00000  -0.00001   0.00000  -0.00001   2.07632
   R19        2.84358   0.00000   0.00002  -0.00001   0.00002   2.84360
   R20        2.06934   0.00000   0.00000   0.00000   0.00000   2.06934
   R21        2.07836   0.00000  -0.00002   0.00000  -0.00001   2.07834
   R22        2.62184   0.00000  -0.00001  -0.00001  -0.00001   2.62183
   R23        2.65479   0.00001   0.00006   0.00001   0.00006   2.65485
   R24        2.65883  -0.00002  -0.00002   0.00000  -0.00002   2.65880
   R25        2.04350   0.00000   0.00001   0.00001   0.00002   2.04352
   R26        2.58155   0.00001   0.00000   0.00000   0.00001   2.58156
   R27        1.91292   0.00000   0.00000   0.00000   0.00000   1.91292
   R28        2.54139  -0.00001  -0.00002   0.00002  -0.00001   2.54138
   R29        2.03391   0.00000   0.00001   0.00000   0.00000   2.03391
   R30        3.81239  -0.00002  -0.00002  -0.00015  -0.00017   3.81223
   R31        2.93456  -0.00001   0.00000  -0.00002  -0.00002   2.93454
   R32        2.07405   0.00000   0.00000   0.00000   0.00000   2.07405
   R33        2.07212   0.00000  -0.00001   0.00000  -0.00001   2.07211
   R34        2.07138   0.00000   0.00001   0.00000   0.00001   2.07139
   R35        2.83686   0.00001   0.00001   0.00000   0.00001   2.83687
   R36        2.07043   0.00000   0.00001   0.00000   0.00001   2.07044
   R37        2.07522   0.00000  -0.00002   0.00001  -0.00001   2.07521
   R38        2.61733  -0.00002  -0.00002   0.00001  -0.00001   2.61732
   R39        2.65285   0.00004   0.00002   0.00002   0.00003   2.65288
   R40        2.64539   0.00000  -0.00002  -0.00002  -0.00004   2.64535
   R41        2.03591   0.00000   0.00000   0.00000  -0.00001   2.03591
   R42        2.58905  -0.00002   0.00002  -0.00001   0.00001   2.58906
   R43        1.91459   0.00000   0.00000   0.00000   0.00000   1.91459
   R44        2.53722   0.00000  -0.00001   0.00001   0.00001   2.53722
   R45        2.03750   0.00000   0.00001   0.00000   0.00000   2.03751
   R46        3.74316   0.00001   0.00010   0.00008   0.00017   3.74333
   R47        2.85450   0.00000  -0.00169  -0.00035  -0.00204   2.85246
   R48        1.85534   0.00002  -0.00003  -0.00001  -0.00004   1.85530
   R49        3.54837   0.00005  -0.00006   0.00030   0.00025   3.54862
   R50        3.93669  -0.00008  -0.00050  -0.00029  -0.00079   3.93591
   R51        2.07501   0.00000   0.00000   0.00000   0.00000   2.07501
   R52        2.07508   0.00000   0.00001   0.00000   0.00001   2.07509
   R53        2.07161   0.00000   0.00000   0.00000   0.00000   2.07161
   R54        2.91454   0.00000  -0.00007   0.00002  -0.00006   2.91448
   R55        2.07520   0.00000  -0.00006   0.00001  -0.00005   2.07515
   R56        2.06953   0.00001   0.00001  -0.00001   0.00000   2.06953
   R57        2.94650  -0.00002   0.00000  -0.00003  -0.00003   2.94647
   R58        2.07377   0.00000   0.00002   0.00000   0.00001   2.07378
   R59        2.06992   0.00000   0.00003   0.00000   0.00003   2.06995
   R60        2.86950   0.00000  -0.00003   0.00001  -0.00002   2.86948
   R61        2.43018   0.00008   0.00008   0.00005   0.00013   2.43030
   R62        2.55078  -0.00003  -0.00004  -0.00003  -0.00007   2.55071
   R63        1.92465   0.00002   0.00001   0.00003   0.00004   1.92468
   R64        1.91225   0.00000   0.00000   0.00000   0.00000   1.91225
    A1        1.94699  -0.00001  -0.00008  -0.00002  -0.00010   1.94689
    A2        1.92968  -0.00001   0.00000  -0.00005  -0.00005   1.92962
    A3        1.92671   0.00000   0.00007   0.00000   0.00007   1.92678
    A4        1.89315   0.00001   0.00010   0.00004   0.00014   1.89329
    A5        1.88414   0.00000  -0.00009   0.00001  -0.00008   1.88406
    A6        1.88122   0.00001   0.00000   0.00002   0.00001   1.88124
    A7        1.96707  -0.00002  -0.00014  -0.00005  -0.00019   1.96688
    A8        1.91592   0.00001   0.00003  -0.00001   0.00002   1.91594
    A9        1.92122   0.00000  -0.00002  -0.00001  -0.00003   1.92120
   A10        1.89055   0.00000   0.00006   0.00004   0.00010   1.89065
   A11        1.89652   0.00001   0.00006   0.00002   0.00008   1.89659
   A12        1.86973   0.00000   0.00002   0.00001   0.00003   1.86976
   A13        1.90994   0.00000   0.00009  -0.00003   0.00006   1.91000
   A14        1.93321   0.00000   0.00005   0.00002   0.00007   1.93327
   A15        1.91103   0.00001   0.00009   0.00004   0.00013   1.91116
   A16        1.90942   0.00000  -0.00005   0.00000  -0.00005   1.90938
   A17        1.89832   0.00000  -0.00007   0.00001  -0.00006   1.89826
   A18        1.90155   0.00000  -0.00012  -0.00003  -0.00015   1.90140
   A19        2.15653   0.00002  -0.00012   0.00000  -0.00012   2.15641
   A20        1.99948   0.00000   0.00009   0.00002   0.00012   1.99959
   A21        2.12492  -0.00002   0.00003  -0.00003   0.00000   2.12491
   A22        1.71581   0.00005   0.00013  -0.00063  -0.00050   1.71531
   A23        1.94234  -0.00004  -0.00028   0.00008  -0.00020   1.94214
   A24        1.93925   0.00000  -0.00005  -0.00001  -0.00005   1.93920
   A25        1.91895   0.00000   0.00004  -0.00001   0.00003   1.91898
   A26        1.95537   0.00000   0.00002  -0.00001   0.00001   1.95537
   A27        1.88811   0.00000  -0.00001   0.00000   0.00000   1.88810
   A28        1.88823   0.00000   0.00000  -0.00001  -0.00001   1.88822
   A29        1.87139   0.00000   0.00000   0.00004   0.00004   1.87143
   A30        1.97799   0.00000  -0.00009   0.00003  -0.00006   1.97793
   A31        1.91383   0.00000  -0.00008  -0.00001  -0.00009   1.91374
   A32        1.90759   0.00000   0.00005   0.00000   0.00005   1.90765
   A33        1.88381   0.00000   0.00002  -0.00003   0.00000   1.88381
   A34        1.92064   0.00000   0.00010  -0.00001   0.00009   1.92073
   A35        1.85591   0.00000   0.00000   0.00001   0.00001   1.85592
   A36        2.31314   0.00000   0.00009  -0.00005   0.00004   2.31318
   A37        2.13454   0.00001  -0.00007   0.00003  -0.00004   2.13451
   A38        1.83504   0.00000  -0.00003   0.00001  -0.00002   1.83503
   A39        1.90293   0.00000   0.00002  -0.00001   0.00001   1.90294
   A40        2.25295   0.00002   0.00003   0.00004   0.00007   2.25302
   A41        2.12712  -0.00002  -0.00006  -0.00003  -0.00008   2.12704
   A42        1.90478  -0.00001   0.00000  -0.00001   0.00000   1.90478
   A43        2.18664   0.00000  -0.00003   0.00001  -0.00003   2.18662
   A44        2.19171   0.00001   0.00003   0.00000   0.00003   2.19174
   A45        1.91043   0.00000  -0.00001   0.00000  -0.00001   1.91042
   A46        2.16981   0.00000   0.00006  -0.00002   0.00004   2.16985
   A47        2.20274   0.00000  -0.00005   0.00002  -0.00003   2.20271
   A48        1.87146   0.00001   0.00002   0.00001   0.00002   1.87148
   A49        2.21129  -0.00004  -0.00040  -0.00019  -0.00059   2.21070
   A50        2.16053   0.00003   0.00027   0.00009   0.00037   2.16089
   A51        1.94412   0.00000   0.00003  -0.00001   0.00002   1.94413
   A52        1.93179   0.00001   0.00001   0.00001   0.00002   1.93182
   A53        1.92697   0.00000  -0.00004   0.00002  -0.00002   1.92695
   A54        1.89272  -0.00001  -0.00001  -0.00002  -0.00003   1.89269
   A55        1.88165   0.00000  -0.00001   0.00000  -0.00001   1.88165
   A56        1.88471   0.00000   0.00002  -0.00001   0.00001   1.88473
   A57        1.93605   0.00000   0.00000   0.00000   0.00000   1.93605
   A58        1.91083   0.00000  -0.00001   0.00003   0.00002   1.91085
   A59        1.91877   0.00000  -0.00001   0.00000  -0.00001   1.91876
   A60        1.90588   0.00001   0.00005   0.00003   0.00009   1.90596
   A61        1.92997  -0.00001  -0.00004  -0.00004  -0.00008   1.92989
   A62        1.86072   0.00000   0.00001  -0.00002   0.00000   1.86072
   A63        2.28797   0.00006   0.00001   0.00008   0.00009   2.28806
   A64        2.15415  -0.00005  -0.00003  -0.00008  -0.00011   2.15404
   A65        1.83345   0.00000   0.00000   0.00002   0.00002   1.83346
   A66        1.90610   0.00000   0.00000   0.00000   0.00000   1.90610
   A67        2.26598   0.00001  -0.00007   0.00004  -0.00003   2.26595
   A68        2.11104  -0.00001   0.00008  -0.00004   0.00004   2.11108
   A69        1.90393  -0.00001   0.00000  -0.00004  -0.00003   1.90390
   A70        2.18847   0.00000   0.00006  -0.00002   0.00004   2.18851
   A71        2.19049   0.00001  -0.00006   0.00006  -0.00001   2.19049
   A72        1.90496   0.00001  -0.00003   0.00004   0.00001   1.90497
   A73        2.17353   0.00000  -0.00001  -0.00001  -0.00003   2.17350
   A74        2.20469   0.00000   0.00004  -0.00002   0.00002   2.20470
   A75        1.87619   0.00000   0.00003  -0.00002   0.00001   1.87620
   A76        2.15264  -0.00002   0.00026   0.00005   0.00031   2.15295
   A77        2.24653   0.00002  -0.00027  -0.00001  -0.00028   2.24625
   A78        1.71847   0.00004   0.00023   0.00083   0.00106   1.71953
   A79        2.24076   0.00002  -0.00001  -0.00006  -0.00007   2.24070
   A80        2.01081  -0.00006   0.00025  -0.00030  -0.00005   2.01075
   A81        1.81564  -0.00005  -0.00019  -0.00238  -0.00257   1.81307
   A82        1.69291  -0.00002   0.00001   0.00001   0.00002   1.69293
   A83        1.84248   0.00002   0.00000   0.00031   0.00031   1.84279
   A84        2.04691   0.00002   0.00100   0.00002   0.00102   2.04792
   A85        2.59779   0.00001  -0.00027  -0.00037  -0.00064   2.59714
   A86        1.60913   0.00002  -0.00020   0.00000  -0.00020   1.60893
   A87        1.67776  -0.00003  -0.00001   0.00001   0.00000   1.67776
   A88        1.88115   0.00000  -0.00001   0.00000  -0.00001   1.88113
   A89        1.88115   0.00000  -0.00003   0.00001  -0.00002   1.88113
   A90        1.94673   0.00001   0.00001   0.00001   0.00002   1.94675
   A91        1.88190   0.00000  -0.00003   0.00000  -0.00003   1.88187
   A92        1.94632   0.00000  -0.00001   0.00002   0.00002   1.94634
   A93        1.92398   0.00000   0.00006  -0.00004   0.00002   1.92401
   A94        1.91139   0.00000   0.00010   0.00000   0.00010   1.91148
   A95        1.91198   0.00000   0.00000  -0.00005  -0.00005   1.91193
   A96        1.99737   0.00000   0.00000   0.00008   0.00008   1.99745
   A97        1.86412   0.00000  -0.00001   0.00000  -0.00001   1.86412
   A98        1.88761   0.00000   0.00004  -0.00001   0.00003   1.88765
   A99        1.88659   0.00001  -0.00013  -0.00003  -0.00016   1.88643
   A100       1.92441   0.00002   0.00002   0.00003   0.00006   1.92447
   A101       1.92520  -0.00001   0.00005   0.00001   0.00006   1.92526
   A102       1.88807   0.00000   0.00001  -0.00005  -0.00005   1.88802
   A103       1.89110   0.00000  -0.00008   0.00000  -0.00008   1.89101
   A104       1.93645  -0.00001  -0.00002  -0.00003  -0.00005   1.93640
   A105       1.89866   0.00000   0.00002   0.00004   0.00007   1.89873
   A106       2.09296   0.00000  -0.00016   0.00000  -0.00016   2.09280
   A107       2.07779   0.00000   0.00010   0.00003   0.00013   2.07792
   A108       2.11031  -0.00001   0.00007  -0.00002   0.00005   2.11036
   A109       2.31771   0.00003   0.00000   0.00008   0.00008   2.31778
   A110       2.08118   0.00000   0.00001  -0.00003  -0.00002   2.08115
   A111       2.11665   0.00000  -0.00010   0.00003  -0.00007   2.11658
   A112       2.06582   0.00000   0.00006  -0.00001   0.00005   2.06587
   A113       3.01313   0.00002  -0.00052   0.00119   0.00067   3.01381
   A114       3.14738  -0.00001  -0.00002  -0.00008  -0.00010   3.14728
    D1        1.07465   0.00000   0.00002  -0.00006  -0.00004   1.07461
    D2       -3.09963   0.00000   0.00002  -0.00005  -0.00002  -3.09965
    D3       -1.04563   0.00000   0.00005  -0.00004   0.00001  -1.04562
    D4       -1.03363   0.00000  -0.00005  -0.00007  -0.00012  -1.03375
    D5        1.07528   0.00000  -0.00005  -0.00006  -0.00011   1.07518
    D6        3.12928   0.00000  -0.00002  -0.00005  -0.00007   3.12921
    D7       -3.11366   0.00000  -0.00009  -0.00006  -0.00015  -3.11381
    D8       -1.00475   0.00000  -0.00009  -0.00005  -0.00014  -1.00489
    D9        1.04924   0.00000  -0.00006  -0.00004  -0.00010   1.04914
   D10       -1.00608   0.00000  -0.00025  -0.00011  -0.00036  -1.00645
   D11        1.10046   0.00000  -0.00022  -0.00012  -0.00034   1.10012
   D12       -3.08525   0.00000  -0.00028  -0.00012  -0.00040  -3.08566
   D13       -3.12943   0.00000  -0.00024  -0.00010  -0.00033  -3.12976
   D14       -1.02288   0.00000  -0.00021  -0.00011  -0.00031  -1.02320
   D15        1.07458   0.00000  -0.00027  -0.00011  -0.00037   1.07421
   D16        1.12816   0.00000  -0.00032  -0.00015  -0.00047   1.12769
   D17       -3.04848   0.00000  -0.00029  -0.00016  -0.00045  -3.04893
   D18       -0.95101   0.00000  -0.00035  -0.00016  -0.00051  -0.95151
   D19       -1.14809   0.00000   0.00126   0.00046   0.00172  -1.14637
   D20        1.92224  -0.00001   0.00131   0.00030   0.00161   1.92385
   D21        3.01414   0.00000   0.00117   0.00046   0.00163   3.01577
   D22       -0.19871  -0.00001   0.00122   0.00030   0.00152  -0.19719
   D23        0.93892   0.00001   0.00139   0.00049   0.00188   0.94080
   D24       -2.27393   0.00000   0.00143   0.00033   0.00176  -2.27217
   D25       -3.03743   0.00000  -0.00006   0.00035   0.00029  -3.03714
   D26        0.18039   0.00000  -0.00011   0.00052   0.00041   0.18079
   D27       -3.03878   0.00000   0.00040  -0.00015   0.00025  -3.03853
   D28        0.03298  -0.00001   0.00043  -0.00030   0.00014   0.03312
   D29       -0.70675   0.00001  -0.00056  -0.00118  -0.00174  -0.70849
   D30       -0.60694  -0.00001  -0.00080  -0.00187  -0.00266  -0.60961
   D31        1.64945  -0.00003  -0.00036  -0.00103  -0.00138   1.64807
   D32       -1.01063   0.00000   0.00016  -0.00012   0.00004  -1.01059
   D33        1.09551   0.00000   0.00007  -0.00014  -0.00007   1.09544
   D34        3.12357   0.00000   0.00006  -0.00014  -0.00008   3.12350
   D35       -3.10033   0.00000   0.00017  -0.00011   0.00006  -3.10028
   D36       -0.99419   0.00000   0.00008  -0.00013  -0.00005  -0.99424
   D37        1.03387   0.00000   0.00007  -0.00013  -0.00006   1.03381
   D38        1.10375   0.00000   0.00014  -0.00015  -0.00001   1.10374
   D39       -3.07329   0.00000   0.00005  -0.00017  -0.00012  -3.07341
   D40       -1.04523   0.00000   0.00004  -0.00016  -0.00012  -1.04536
   D41        2.15502  -0.00001  -0.00146  -0.00095  -0.00242   2.15261
   D42       -0.94896   0.00000  -0.00089  -0.00086  -0.00176  -0.95072
   D43        0.03198  -0.00001  -0.00132  -0.00094  -0.00226   0.02972
   D44       -3.07200   0.00000  -0.00075  -0.00085  -0.00160  -3.07360
   D45       -1.98639  -0.00001  -0.00139  -0.00093  -0.00232  -1.98871
   D46        1.19282   0.00000  -0.00082  -0.00084  -0.00166   1.19116
   D47       -3.09304   0.00000   0.00045   0.00004   0.00049  -3.09255
   D48        0.06957   0.00000   0.00064  -0.00002   0.00062   0.07020
   D49        0.01562   0.00000  -0.00005  -0.00004  -0.00009   0.01553
   D50       -3.10495   0.00000   0.00014  -0.00010   0.00005  -3.10491
   D51        3.10194   0.00000  -0.00041   0.00006  -0.00035   3.10159
   D52       -0.02902   0.00000  -0.00043  -0.00014  -0.00058  -0.02959
   D53       -0.01094   0.00000   0.00003   0.00013   0.00015  -0.01079
   D54        3.14129   0.00000   0.00000  -0.00007  -0.00007   3.14121
   D55       -0.01485   0.00000   0.00005  -0.00006  -0.00001  -0.01487
   D56        2.83339   0.00000  -0.00028  -0.00036  -0.00064   2.83275
   D57        3.10753   0.00000  -0.00012  -0.00001  -0.00013   3.10740
   D58       -0.32742   0.00000  -0.00045  -0.00031  -0.00076  -0.32818
   D59        0.26523  -0.00001  -0.01387   0.00087  -0.01300   0.25223
   D60        0.00199   0.00000   0.00000  -0.00017  -0.00017   0.00182
   D61       -3.11921   0.00000  -0.00002  -0.00006  -0.00008  -3.11928
   D62        3.13291   0.00000   0.00003   0.00003   0.00006   3.13297
   D63        0.01171   0.00000   0.00001   0.00014   0.00015   0.01187
   D64        0.00778   0.00000  -0.00003   0.00014   0.00011   0.00789
   D65       -2.85109   0.00002   0.00042   0.00049   0.00092  -2.85017
   D66        3.12850  -0.00001  -0.00001   0.00003   0.00002   3.12852
   D67        0.26963   0.00001   0.00045   0.00037   0.00082   0.27045
   D68       -3.09489   0.00002   0.00167   0.00050   0.00217  -3.09272
   D69        0.42531   0.00000   0.00205   0.00072   0.00277   0.42807
   D70       -1.41717   0.00002   0.00163   0.00051   0.00214  -1.41503
   D71       -0.29207   0.00001   0.00122   0.00013   0.00135  -0.29071
   D72       -3.05505  -0.00001   0.00160   0.00034   0.00195  -3.05310
   D73        1.38566   0.00001   0.00119   0.00013   0.00132   1.38698
   D74       -1.04927   0.00001  -0.00007  -0.00001  -0.00008  -1.04935
   D75        3.12939   0.00000  -0.00012  -0.00007  -0.00020   3.12920
   D76        1.09082   0.00000  -0.00013  -0.00007  -0.00019   1.09063
   D77        1.05797   0.00001  -0.00006  -0.00003  -0.00009   1.05788
   D78       -1.04655  -0.00001  -0.00011  -0.00009  -0.00020  -1.04675
   D79       -3.08512   0.00000  -0.00012  -0.00008  -0.00020  -3.08532
   D80       -3.13931   0.00001  -0.00005  -0.00002  -0.00007  -3.13938
   D81        1.03935   0.00000  -0.00011  -0.00008  -0.00019   1.03917
   D82       -0.99922   0.00000  -0.00011  -0.00007  -0.00018  -0.99940
   D83       -1.42277   0.00000  -0.00048   0.00029  -0.00019  -1.42297
   D84        1.56585   0.00000  -0.00076   0.00049  -0.00027   1.56558
   D85        0.68468   0.00000  -0.00047   0.00035  -0.00012   0.68456
   D86       -2.60987   0.00001  -0.00075   0.00055  -0.00020  -2.61007
   D87        2.72683   0.00000  -0.00044   0.00033  -0.00011   2.72671
   D88       -0.56773   0.00000  -0.00072   0.00053  -0.00020  -0.56793
   D89        2.99439   0.00000  -0.00022   0.00002  -0.00020   2.99420
   D90       -0.15931   0.00001  -0.00012   0.00021   0.00008  -0.15922
   D91       -0.01513   0.00000   0.00003  -0.00014  -0.00012  -0.01525
   D92        3.11436   0.00001   0.00012   0.00004   0.00016   3.11452
   D93       -3.01324  -0.00001   0.00028  -0.00019   0.00009  -3.01315
   D94        0.15299  -0.00001   0.00039  -0.00010   0.00028   0.15327
   D95        0.00916   0.00000   0.00006  -0.00002   0.00004   0.00920
   D96       -3.10780   0.00000   0.00017   0.00006   0.00023  -3.10757
   D97        0.01584   0.00000  -0.00010   0.00026   0.00016   0.01600
   D98       -3.00209   0.00001  -0.00021   0.00014  -0.00007  -3.00216
   D99       -3.11491   0.00000  -0.00019   0.00010  -0.00009  -3.11501
   D100       0.15034   0.00000  -0.00029  -0.00003  -0.00032   0.15002
   D101       0.00041   0.00000  -0.00013   0.00019   0.00006   0.00048
   D102      -3.13638   0.00000  -0.00013   0.00001  -0.00011  -3.13649
   D103       3.11734   0.00000  -0.00023   0.00010  -0.00013   3.11721
   D104      -0.01946  -0.00001  -0.00023  -0.00007  -0.00031  -0.01976
   D105      -0.00983   0.00000   0.00014  -0.00028  -0.00013  -0.00996
   D106       2.99930  -0.00001   0.00030  -0.00014   0.00017   2.99947
   D107       3.12686   0.00000   0.00014  -0.00010   0.00004   3.12690
   D108      -0.14720   0.00000   0.00030   0.00005   0.00035  -0.14685
   D109       1.53970   0.00000   0.00093   0.00015   0.00108   1.54077
   D110      -2.36089   0.00001   0.00045   0.00029   0.00075  -2.36015
   D111      -0.51678  -0.00001  -0.00005   0.00013   0.00008  -0.51671
   D112      -1.45055   0.00001   0.00077  -0.00001   0.00076  -1.44979
   D113       0.93205   0.00002   0.00029   0.00014   0.00043   0.93248
   D114       2.77616  -0.00001  -0.00021  -0.00003  -0.00024   2.77592
   D115       0.52872   0.00000   0.00085   0.00048   0.00133   0.53005
   D116      -1.91145  -0.00002   0.00045   0.00006   0.00051  -1.91094
   D117      -1.33910   0.00000  -0.00188   0.00077  -0.00111  -1.34021
   D118       2.59068  -0.00001  -0.00138   0.00070  -0.00068   2.59001
   D119       0.76505   0.00001  -0.00081   0.00088   0.00007   0.76512
   D120       0.85097   0.00001  -0.00117   0.00173   0.00056   0.85153
   D121      -1.50243   0.00001  -0.00067   0.00166   0.00099  -1.50144
   D122       2.95512   0.00002  -0.00010   0.00184   0.00174   2.95686
   D123       1.95452  -0.00001   0.00053   0.00049   0.00102   1.95554
   D124      -2.60029  -0.00002   0.00056   0.00050   0.00106  -2.59923
   D125       0.01649  -0.00001   0.00022   0.00011   0.00034   0.01682
   D126       3.10033   0.00000   0.00027   0.00000   0.00027   3.10060
   D127       1.06125   0.00001   0.00022   0.00004   0.00026   1.06150
   D128      -1.06036   0.00000   0.00039   0.00005   0.00045  -1.05992
   D129      -1.07859   0.00000   0.00026   0.00002   0.00028  -1.07831
   D130      -3.11768   0.00001   0.00021   0.00006   0.00027  -3.11741
   D131       1.04390   0.00000   0.00038   0.00007   0.00045   1.04435
   D132       1.01121   0.00000   0.00026   0.00001   0.00027   1.01148
   D133      -1.02788   0.00001   0.00021   0.00005   0.00026  -1.02762
   D134       3.13370   0.00000   0.00038   0.00006   0.00044   3.13414
   D135       1.00526   0.00000  -0.00078  -0.00043  -0.00121   1.00405
   D136      -1.08273   0.00000  -0.00073  -0.00045  -0.00119  -1.08392
   D137       3.12569   0.00000  -0.00079  -0.00048  -0.00127   3.12442
   D138       3.14074   0.00000  -0.00063  -0.00038  -0.00101   3.13973
   D139       1.05274   0.00000  -0.00058  -0.00040  -0.00098   1.05176
   D140      -1.02202   0.00000  -0.00063  -0.00043  -0.00106  -1.02308
   D141      -1.13022   0.00000  -0.00068  -0.00040  -0.00108  -1.13130
   D142       3.06497   0.00000  -0.00063  -0.00042  -0.00105   3.06392
   D143       0.99021   0.00000  -0.00069  -0.00045  -0.00114   0.98907
   D144       1.35388  -0.00001  -0.00207   0.00006  -0.00201   1.35187
   D145      -1.71838  -0.00001  -0.00222  -0.00011  -0.00233  -1.72071
   D146      -2.81633   0.00001  -0.00205   0.00005  -0.00200  -2.81833
   D147       0.39460   0.00001  -0.00220  -0.00012  -0.00232   0.39228
   D148      -0.73763   0.00000  -0.00214   0.00005  -0.00209  -0.73973
   D149       2.47329   0.00000  -0.00229  -0.00012  -0.00241   2.47088
   D150      -2.47297  -0.00002  -0.00006  -0.00091  -0.00098  -2.47395
   D151       0.59797  -0.00002   0.00009  -0.00074  -0.00065   0.59732
   D152       2.92513   0.00000   0.00018  -0.00002   0.00016   2.92529
   D153      -0.00193   0.00000   0.00032   0.00009   0.00041  -0.00152
   D154      -0.14642   0.00000   0.00003  -0.00019  -0.00015  -0.14657
   D155      -3.07348   0.00000   0.00018  -0.00008   0.00010  -3.07338
         Item               Value     Threshold  Converged?
 Maximum Force            0.000084     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.009090     0.001800     NO 
 RMS     Displacement     0.001666     0.001200     NO 
 Predicted change in Energy=-3.736469D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.247887    0.284980    1.303615
      2          6           0       -5.229141    0.661994    0.172782
      3          6           0       -5.139910   -0.300762   -1.044469
      4          6           0       -3.724658   -0.306951   -1.578630
      5          8           0       -3.175931    0.695279   -2.106509
      6          8           0       -3.045511   -1.466280   -1.367297
      7          6           0       -1.471646    4.627059    1.942854
      8          6           0       -1.470993    4.352063    0.412589
      9          6           0       -0.508975    3.270276    0.002001
     10          6           0       -0.677216    2.076747   -0.685095
     11          7           0        0.854773    3.311735    0.336936
     12          6           0        1.463546    2.178628   -0.123169
     13          7           0        0.556836    1.403543   -0.744231
     14          6           0        5.913288    0.904180    1.906564
     15          6           0        5.883225   -0.488219    1.219694
     16          6           0        4.793476   -0.554421    0.189312
     17          6           0        3.434427   -0.789781    0.315363
     18          7           0        4.978266   -0.196621   -1.155535
     19          6           0        3.765792   -0.210098   -1.793358
     20          7           0        2.810956   -0.560241   -0.916791
     21          1           0       -3.206508    0.335750    0.966415
     22          1           0       -4.447345   -0.730886    1.663524
     23          1           0       -4.362103    0.970573    2.153849
     24          1           0       -6.258830    0.643272    0.552927
     25          1           0       -5.030647    1.684903   -0.172966
     26          1           0       -5.424162   -1.317298   -0.756729
     27          1           0       -5.814179    0.046749   -1.836213
     28          1           0       -1.715646    3.719234    2.507035
     29          1           0       -2.218613    5.391194    2.185043
     30          1           0       -0.499674    4.998970    2.295250
     31          1           0       -2.473862    4.050881    0.092161
     32          1           0       -1.241660    5.284211   -0.124154
     33          1           0       -1.569794    1.674184   -1.144055
     34          1           0        1.309219    4.058942    0.846702
     35          1           0        2.505735    1.949675    0.017712
     36          1           0        6.094530    1.705637    1.178954
     37          1           0        4.963011    1.105765    2.415170
     38          1           0        6.712964    0.943858    2.655198
     39          1           0        5.713424   -1.264300    1.974192
     40          1           0        6.859069   -0.701918    0.763622
     41          1           0        2.866033   -1.109056    1.173085
     42          1           0        5.869093    0.014620   -1.589463
     43          1           0        3.621196    0.022105   -2.836285
     44          8           0       -0.654121   -1.080561   -2.156412
     45          1           0       -2.049379   -1.381127   -1.665117
     46          1           0       -0.887614   -0.490422   -2.905487
     47         29           0        0.844760   -0.549942   -1.157355
     48          6           0       -2.503044   -2.049637    3.749567
     49          1           0       -3.054756   -2.992032    3.864499
     50          1           0       -1.746289   -2.005058    4.544010
     51          1           0       -3.208782   -1.226618    3.911851
     52          6           0       -1.862602   -1.935329    2.351215
     53          1           0       -1.356253   -0.965408    2.257721
     54          1           0       -2.646087   -1.958528    1.586388
     55          6           0       -0.830270   -3.056136    2.020747
     56          1           0       -1.301180   -4.043703    2.105828
     57          1           0        0.012524   -3.014703    2.719185
     58          6           0       -0.310991   -2.821756    0.613216
     59          8           0        0.567385   -1.907439    0.397729
     60          7           0       -0.842165   -3.527431   -0.407457
     61          1           0       -0.639813   -3.246133   -1.365195
     62          1           0       -1.575435   -4.206932   -0.250698
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846450      0.1019708      0.0873841
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.6945234862 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19996 LenP2D=   75325.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000200   -0.000026    0.000062 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97489286     A.U. after   16 cycles
            NFock= 16  Conv=0.37D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19996 LenP2D=   75325.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002230   -0.000005643   -0.000002458
      3        6           0.000005729   -0.000009505   -0.000018322
      4        6          -0.000051704    0.000103333    0.000003631
      5        8           0.000002357   -0.000050083   -0.000009066
      6        8           0.000028506   -0.000049646    0.000016197
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000006581   -0.000011453    0.000003713
      9        6           0.000013563    0.000006297    0.000012722
     10        6          -0.000009282    0.000013169   -0.000014667
     11        7          -0.000000239    0.000009822   -0.000003262
     12        6           0.000000370   -0.000015660   -0.000001675
     13        7           0.000019752   -0.000001902   -0.000041666
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000006039    0.000010110    0.000000068
     16        6          -0.000046621   -0.000003042    0.000063410
     17        6           0.000022407    0.000003730   -0.000009563
     18        7          -0.000005434    0.000014818   -0.000047153
     19        6           0.000028795    0.000009299    0.000025031
     20        7          -0.000003026   -0.000015859   -0.000026159
     21        1          -0.000013174    0.000000607   -0.000000406
     22        1          -0.000000892   -0.000005732   -0.000005265
     23        1          -0.000001586    0.000001436   -0.000005425
     24        1           0.000000756    0.000000781   -0.000001495
     25        1          -0.000001247    0.000004035    0.000001938
     26        1          -0.000000987    0.000000304    0.000000663
     27        1           0.000001141    0.000001715    0.000002340
     28        1           0.000000014   -0.000000474   -0.000000802
     29        1          -0.000001893   -0.000000941   -0.000003016
     30        1           0.000000574   -0.000002773   -0.000001301
     31        1          -0.000000610   -0.000001916   -0.000005783
     32        1           0.000005774   -0.000000748    0.000003312
     33        1          -0.000011860   -0.000036906    0.000050634
     34        1           0.000002221    0.000004416   -0.000005078
     35        1          -0.000000295    0.000004433    0.000003508
     36        1          -0.000002833    0.000001157   -0.000001602
     37        1          -0.000000551    0.000007162    0.000000142
     38        1          -0.000002686    0.000000517    0.000000607
     39        1           0.000009462    0.000000256   -0.000004332
     40        1           0.000005171   -0.000005376   -0.000008042
     41        1          -0.000011589    0.000010913   -0.000005071
     42        1           0.000004553   -0.000000973    0.000012173
     43        1          -0.000003798   -0.000001545    0.000000436
     44        8          -0.000101559   -0.000082490    0.000038036
     45        1          -0.000035850    0.000009453   -0.000011174
     46        1           0.000082477    0.000042620   -0.000032256
     47       29           0.000063946    0.000034338    0.000073130
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000000657    0.000000362    0.000001412
     50        1          -0.000001820    0.000000549   -0.000000858
     51        1          -0.000000883    0.000001736   -0.000003834
     52        6           0.000016295   -0.000044947   -0.000025237
     53        1           0.000008136    0.000016654    0.000007186
     54        1          -0.000000257    0.000009108    0.000009025
     55        6          -0.000029354    0.000003127    0.000011173
     56        1           0.000012129    0.000000023   -0.000003105
     57        1          -0.000000683    0.000007050   -0.000001876
     58        6          -0.000017426   -0.000070114    0.000017271
     59        8           0.000002410    0.000058154   -0.000107368
     60        7           0.000009970    0.000030122    0.000036495
     61        1           0.000001783    0.000000042   -0.000007452
     62        1          -0.000004775   -0.000000287   -0.000005684
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000107368 RMS     0.000024176

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000060607 RMS     0.000012509
 Search for a local minimum.
 Step number  26 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26
 DE= -9.57D-07 DEPred=-3.74D-07 R= 2.56D+00
 Trust test= 2.56D+00 RLast= 1.85D-02 DXMaxT set to 5.65D-01
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  0
     Eigenvalues ---    0.00026   0.00088   0.00117   0.00196   0.00230
     Eigenvalues ---    0.00232   0.00232   0.00247   0.00382   0.00437
     Eigenvalues ---    0.00667   0.00756   0.00885   0.01396   0.01538
     Eigenvalues ---    0.01582   0.01750   0.01864   0.01892   0.01932
     Eigenvalues ---    0.02008   0.02101   0.02188   0.02252   0.02278
     Eigenvalues ---    0.02316   0.02390   0.02536   0.02796   0.02916
     Eigenvalues ---    0.03230   0.03275   0.03399   0.03700   0.03879
     Eigenvalues ---    0.03995   0.04112   0.04290   0.04463   0.04579
     Eigenvalues ---    0.04709   0.04788   0.04956   0.05056   0.05112
     Eigenvalues ---    0.05314   0.05342   0.05374   0.05388   0.05406
     Eigenvalues ---    0.05488   0.05520   0.05533   0.05551   0.05587
     Eigenvalues ---    0.05719   0.06026   0.06132   0.08279   0.08471
     Eigenvalues ---    0.08612   0.08777   0.08973   0.09140   0.09520
     Eigenvalues ---    0.09938   0.10894   0.11742   0.12108   0.12329
     Eigenvalues ---    0.12458   0.12522   0.12675   0.12942   0.13222
     Eigenvalues ---    0.13310   0.15144   0.15679   0.15843   0.15974
     Eigenvalues ---    0.15984   0.15993   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16005
     Eigenvalues ---    0.16007   0.16010   0.16019   0.16030   0.16063
     Eigenvalues ---    0.16071   0.16221   0.16260   0.16814   0.18724
     Eigenvalues ---    0.20028   0.20521   0.21649   0.22065   0.22245
     Eigenvalues ---    0.22386   0.22784   0.22861   0.23071   0.23244
     Eigenvalues ---    0.23745   0.23951   0.24859   0.25061   0.26065
     Eigenvalues ---    0.26742   0.27304   0.27380   0.27567   0.28050
     Eigenvalues ---    0.28353   0.30162   0.30669   0.31190   0.31757
     Eigenvalues ---    0.32038   0.33729   0.33840   0.33883   0.33889
     Eigenvalues ---    0.33893   0.33907   0.33934   0.33935   0.33963
     Eigenvalues ---    0.33994   0.34041   0.34067   0.34080   0.34099
     Eigenvalues ---    0.34114   0.34122   0.34131   0.34148   0.34165
     Eigenvalues ---    0.34237   0.34296   0.34351   0.34498   0.35953
     Eigenvalues ---    0.36199   0.36324   0.36406   0.37336   0.38598
     Eigenvalues ---    0.40029   0.40370   0.42613   0.42798   0.44778
     Eigenvalues ---    0.45232   0.45451   0.45585   0.45658   0.45727
     Eigenvalues ---    0.48462   0.49698   0.49961   0.50915   0.54292
     Eigenvalues ---    0.54494   0.56512   0.71139   0.762851000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-1.31104402D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.90126   -0.58574   -0.90211    0.58535    0.00124
 Iteration  1 RMS(Cart)=  0.00218063 RMS(Int)=  0.00000492
 Iteration  2 RMS(Cart)=  0.00000719 RMS(Int)=  0.00000050
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000050
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00002   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00000   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00001   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972  -0.00001   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836  -0.00001   0.00000   0.00000   0.00000   3.88836
   X14       11.06383  -0.00001   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00002   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00001   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00001   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00001   0.00000   0.00000   0.00000   6.94882
    R1        2.91764   0.00001   0.00009  -0.00001   0.00007   2.91771
    R2        2.07074  -0.00001   0.00003  -0.00002   0.00001   2.07075
    R3        2.07121   0.00000  -0.00006   0.00002  -0.00004   2.07118
    R4        2.07524   0.00000  -0.00001   0.00000  -0.00001   2.07523
    R5        2.93764   0.00000  -0.00012   0.00000  -0.00012   2.93751
    R6        2.07450   0.00000   0.00000   0.00000   0.00000   2.07450
    R7        2.07464   0.00000  -0.00001   0.00000  -0.00001   2.07463
    R8        2.85861  -0.00002   0.00003   0.00000   0.00004   2.85865
    R9        2.06745   0.00000   0.00001   0.00000   0.00001   2.06746
   R10        2.07204   0.00000   0.00003   0.00000   0.00003   2.07207
   R11        2.37852  -0.00004   0.00001  -0.00005  -0.00004   2.37848
   R12        2.57027   0.00005   0.00002  -0.00001   0.00001   2.57027
   R13        5.09899   0.00001   0.00191   0.00869   0.01060   5.10959
   R14        1.97133   0.00000   0.00038   0.00003   0.00040   1.97173
   R15        2.93810   0.00000   0.00005   0.00002   0.00007   2.93817
   R16        2.07180   0.00000   0.00001  -0.00001   0.00000   2.07180
   R17        2.07054   0.00000   0.00000   0.00000   0.00000   2.07054
   R18        2.07632   0.00000  -0.00001   0.00000  -0.00001   2.07631
   R19        2.84360   0.00000   0.00003  -0.00003   0.00000   2.84360
   R20        2.06934   0.00000   0.00000   0.00000   0.00000   2.06934
   R21        2.07834   0.00000  -0.00002   0.00001  -0.00001   2.07833
   R22        2.62183   0.00000  -0.00001   0.00000  -0.00001   2.62183
   R23        2.65485   0.00000   0.00006   0.00000   0.00006   2.65491
   R24        2.65880   0.00000  -0.00003   0.00002  -0.00001   2.65879
   R25        2.04352   0.00000   0.00001   0.00002   0.00003   2.04356
   R26        2.58156   0.00001   0.00002  -0.00001   0.00001   2.58157
   R27        1.91292   0.00000   0.00000   0.00001   0.00000   1.91292
   R28        2.54138   0.00000  -0.00001   0.00001   0.00000   2.54138
   R29        2.03391   0.00000   0.00000   0.00000   0.00000   2.03392
   R30        3.81223  -0.00002  -0.00010  -0.00023  -0.00033   3.81190
   R31        2.93454  -0.00001  -0.00005  -0.00001  -0.00006   2.93448
   R32        2.07405   0.00000   0.00000   0.00000   0.00000   2.07406
   R33        2.07211   0.00000   0.00000   0.00000   0.00000   2.07211
   R34        2.07139   0.00000   0.00001   0.00000   0.00000   2.07140
   R35        2.83687   0.00000   0.00001   0.00000   0.00001   2.83688
   R36        2.07044   0.00000   0.00001  -0.00001   0.00000   2.07044
   R37        2.07521   0.00001   0.00000   0.00001   0.00001   2.07522
   R38        2.61732  -0.00002  -0.00005   0.00000  -0.00005   2.61727
   R39        2.65288   0.00003   0.00009   0.00000   0.00009   2.65298
   R40        2.64535   0.00000  -0.00001   0.00000  -0.00001   2.64534
   R41        2.03591   0.00000   0.00000   0.00000   0.00000   2.03590
   R42        2.58906  -0.00002  -0.00002  -0.00001  -0.00003   2.58903
   R43        1.91459   0.00000   0.00000   0.00000   0.00000   1.91459
   R44        2.53722   0.00000   0.00000   0.00001   0.00001   2.53723
   R45        2.03751   0.00000   0.00001   0.00000   0.00000   2.03751
   R46        3.74333   0.00000   0.00016   0.00004   0.00020   3.74353
   R47        2.85246   0.00003  -0.00134  -0.00016  -0.00150   2.85096
   R48        1.85530   0.00003   0.00000  -0.00003  -0.00002   1.85528
   R49        3.54862   0.00006   0.00033   0.00030   0.00064   3.54926
   R50        3.93591  -0.00005  -0.00101  -0.00012  -0.00112   3.93478
   R51        2.07501   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07509   0.00000   0.00001  -0.00001   0.00000   2.07510
   R53        2.07161   0.00000   0.00001   0.00000   0.00001   2.07162
   R54        2.91448   0.00001  -0.00005   0.00003  -0.00002   2.91446
   R55        2.07515   0.00002  -0.00003   0.00001  -0.00001   2.07514
   R56        2.06953  -0.00001   0.00000  -0.00002  -0.00002   2.06951
   R57        2.94647  -0.00002  -0.00005  -0.00001  -0.00006   2.94641
   R58        2.07378  -0.00001   0.00001   0.00000   0.00000   2.07378
   R59        2.06995   0.00000   0.00002  -0.00001   0.00002   2.06997
   R60        2.86948   0.00001  -0.00002   0.00002   0.00000   2.86948
   R61        2.43030   0.00005   0.00016   0.00002   0.00018   2.43048
   R62        2.55071  -0.00004  -0.00010  -0.00003  -0.00013   2.55058
   R63        1.92468   0.00001   0.00005   0.00003   0.00008   1.92476
   R64        1.91225   0.00000   0.00000   0.00000   0.00000   1.91225
    A1        1.94689   0.00000  -0.00012   0.00000  -0.00012   1.94677
    A2        1.92962   0.00000  -0.00007  -0.00002  -0.00009   1.92953
    A3        1.92678   0.00000   0.00006   0.00000   0.00006   1.92685
    A4        1.89329   0.00000   0.00014   0.00001   0.00015   1.89344
    A5        1.88406   0.00000  -0.00006   0.00002  -0.00004   1.88401
    A6        1.88124   0.00001   0.00006   0.00000   0.00006   1.88129
    A7        1.96688   0.00000  -0.00018  -0.00004  -0.00021   1.96666
    A8        1.91594   0.00001   0.00003   0.00001   0.00004   1.91598
    A9        1.92120   0.00000  -0.00004   0.00001  -0.00004   1.92116
   A10        1.89065   0.00000   0.00007   0.00003   0.00010   1.89075
   A11        1.89659   0.00000   0.00011  -0.00002   0.00009   1.89669
   A12        1.86976   0.00000   0.00002   0.00002   0.00003   1.86979
   A13        1.91000  -0.00001   0.00007  -0.00008  -0.00001   1.90999
   A14        1.93327   0.00000   0.00002   0.00001   0.00003   1.93330
   A15        1.91116   0.00000   0.00014   0.00000   0.00014   1.91130
   A16        1.90938   0.00000  -0.00006   0.00002  -0.00004   1.90933
   A17        1.89826   0.00001  -0.00005   0.00004  -0.00001   1.89825
   A18        1.90140   0.00000  -0.00012   0.00001  -0.00011   1.90129
   A19        2.15641   0.00002   0.00000  -0.00002  -0.00002   2.15639
   A20        1.99959   0.00000   0.00008  -0.00001   0.00007   1.99966
   A21        2.12491  -0.00002  -0.00009   0.00004  -0.00005   2.12486
   A22        1.71531   0.00004  -0.00006  -0.00094  -0.00100   1.71431
   A23        1.94214  -0.00002  -0.00035   0.00028  -0.00006   1.94208
   A24        1.93920   0.00000  -0.00005  -0.00001  -0.00006   1.93914
   A25        1.91898   0.00000   0.00003  -0.00002   0.00001   1.91899
   A26        1.95537   0.00000   0.00001  -0.00001   0.00000   1.95538
   A27        1.88810   0.00000  -0.00001   0.00001   0.00000   1.88811
   A28        1.88822   0.00000   0.00000  -0.00001  -0.00002   1.88820
   A29        1.87143   0.00000   0.00002   0.00005   0.00007   1.87150
   A30        1.97793   0.00001  -0.00001   0.00000  -0.00001   1.97792
   A31        1.91374   0.00000  -0.00008   0.00004  -0.00004   1.91370
   A32        1.90765   0.00000   0.00003  -0.00002   0.00001   1.90766
   A33        1.88381  -0.00001  -0.00001   0.00000  -0.00001   1.88380
   A34        1.92073  -0.00001   0.00006  -0.00003   0.00003   1.92076
   A35        1.85592   0.00000   0.00000   0.00002   0.00002   1.85594
   A36        2.31318  -0.00002   0.00004  -0.00004  -0.00001   2.31318
   A37        2.13451   0.00001  -0.00002   0.00002   0.00000   2.13451
   A38        1.83503   0.00000  -0.00003   0.00003   0.00000   1.83502
   A39        1.90294   0.00000   0.00002  -0.00003  -0.00001   1.90293
   A40        2.25302   0.00001   0.00010   0.00002   0.00012   2.25314
   A41        2.12704  -0.00001  -0.00012   0.00001  -0.00011   2.12692
   A42        1.90478   0.00000   0.00001   0.00000   0.00000   1.90478
   A43        2.18662   0.00000  -0.00004   0.00002  -0.00002   2.18660
   A44        2.19174   0.00000   0.00003  -0.00001   0.00002   2.19176
   A45        1.91042   0.00000  -0.00002  -0.00001  -0.00002   1.91040
   A46        2.16985   0.00000   0.00003  -0.00001   0.00001   2.16986
   A47        2.20271   0.00001  -0.00001   0.00002   0.00001   2.20273
   A48        1.87148   0.00000   0.00002   0.00002   0.00004   1.87152
   A49        2.21070  -0.00002  -0.00045  -0.00019  -0.00064   2.21006
   A50        2.16089   0.00001   0.00030   0.00001   0.00031   2.16120
   A51        1.94413   0.00000   0.00002  -0.00002   0.00000   1.94413
   A52        1.93182   0.00001   0.00005   0.00000   0.00005   1.93187
   A53        1.92695   0.00000  -0.00002   0.00002   0.00000   1.92695
   A54        1.89269   0.00000  -0.00005   0.00000  -0.00005   1.89264
   A55        1.88165   0.00000  -0.00001   0.00001   0.00000   1.88165
   A56        1.88473   0.00000   0.00000   0.00000   0.00000   1.88473
   A57        1.93605   0.00000   0.00003  -0.00005  -0.00002   1.93603
   A58        1.91085   0.00000   0.00003   0.00002   0.00005   1.91090
   A59        1.91876   0.00000   0.00000   0.00000   0.00000   1.91876
   A60        1.90596   0.00000   0.00011   0.00002   0.00013   1.90610
   A61        1.92989  -0.00001  -0.00014   0.00001  -0.00013   1.92976
   A62        1.86072   0.00000  -0.00003   0.00000  -0.00003   1.86069
   A63        2.28806   0.00005   0.00024   0.00002   0.00026   2.28832
   A64        2.15404  -0.00004  -0.00022  -0.00002  -0.00024   2.15380
   A65        1.83346  -0.00001   0.00000  -0.00001  -0.00002   1.83345
   A66        1.90610   0.00001   0.00001   0.00001   0.00002   1.90612
   A67        2.26595   0.00001   0.00001   0.00002   0.00003   2.26598
   A68        2.11108  -0.00002  -0.00001  -0.00004  -0.00005   2.11103
   A69        1.90390   0.00000  -0.00002   0.00002   0.00000   1.90390
   A70        2.18851  -0.00001  -0.00001  -0.00004  -0.00005   2.18846
   A71        2.19049   0.00001   0.00002   0.00003   0.00005   2.19053
   A72        1.90497   0.00000   0.00000  -0.00001  -0.00001   1.90496
   A73        2.17350   0.00000  -0.00001   0.00001   0.00000   2.17351
   A74        2.20470  -0.00001   0.00001  -0.00001   0.00000   2.20471
   A75        1.87620   0.00000   0.00002   0.00000   0.00002   1.87622
   A76        2.15295  -0.00003   0.00012  -0.00002   0.00010   2.15305
   A77        2.24625   0.00003  -0.00014   0.00000  -0.00014   2.24610
   A78        1.71953   0.00002   0.00081   0.00094   0.00175   1.72128
   A79        2.24070   0.00003   0.00026  -0.00014   0.00012   2.24082
   A80        2.01075  -0.00006  -0.00039  -0.00039  -0.00078   2.00997
   A81        1.81307  -0.00003  -0.00178  -0.00287  -0.00465   1.80842
   A82        1.69293  -0.00002  -0.00004   0.00000  -0.00004   1.69289
   A83        1.84279   0.00000   0.00026   0.00025   0.00051   1.84330
   A84        2.04792   0.00001   0.00093  -0.00005   0.00088   2.04880
   A85        2.59714   0.00002  -0.00032  -0.00035  -0.00067   2.59647
   A86        1.60893   0.00001  -0.00016   0.00002  -0.00014   1.60879
   A87        1.67776  -0.00003  -0.00023   0.00009  -0.00014   1.67762
   A88        1.88113   0.00000  -0.00002   0.00001  -0.00001   1.88113
   A89        1.88113   0.00000  -0.00002   0.00001  -0.00001   1.88112
   A90        1.94675   0.00000   0.00003   0.00000   0.00002   1.94677
   A91        1.88187   0.00000  -0.00003   0.00001  -0.00001   1.88186
   A92        1.94634   0.00000   0.00002   0.00001   0.00004   1.94637
   A93        1.92401  -0.00001   0.00002  -0.00005  -0.00003   1.92397
   A94        1.91148  -0.00001   0.00007  -0.00005   0.00002   1.91151
   A95        1.91193  -0.00001  -0.00009  -0.00005  -0.00014   1.91178
   A96        1.99745   0.00002   0.00010   0.00010   0.00021   1.99766
   A97        1.86412   0.00000  -0.00003   0.00000  -0.00003   1.86409
   A98        1.88765  -0.00001   0.00004  -0.00001   0.00003   1.88767
   A99        1.88643   0.00000  -0.00010   0.00000  -0.00010   1.88633
   A100       1.92447   0.00001   0.00011   0.00001   0.00012   1.92459
   A101       1.92526   0.00000   0.00005   0.00002   0.00006   1.92532
   A102       1.88802  -0.00001  -0.00005  -0.00004  -0.00009   1.88793
   A103       1.89101   0.00000  -0.00008   0.00002  -0.00006   1.89095
   A104       1.93640   0.00000  -0.00008  -0.00001  -0.00009   1.93631
   A105       1.89873   0.00001   0.00006   0.00001   0.00007   1.89879
   A106       2.09280   0.00002  -0.00012   0.00001  -0.00010   2.09270
   A107       2.07792   0.00000   0.00011   0.00003   0.00014   2.07806
   A108       2.11036  -0.00002   0.00000  -0.00004  -0.00004   2.11032
   A109       2.31778   0.00005   0.00010   0.00012   0.00023   2.31801
   A110       2.08115   0.00000  -0.00006  -0.00003  -0.00010   2.08106
   A111       2.11658   0.00001  -0.00005   0.00002  -0.00003   2.11655
   A112       2.06587   0.00000   0.00006  -0.00002   0.00004   2.06592
   A113       3.01381   0.00001   0.00046   0.00127   0.00173   3.01553
   A114       3.14728  -0.00001  -0.00012   0.00004  -0.00008   3.14720
    D1        1.07461   0.00000   0.00026  -0.00010   0.00016   1.07477
    D2       -3.09965   0.00000   0.00025  -0.00008   0.00017  -3.09948
    D3       -1.04562   0.00000   0.00027  -0.00006   0.00021  -1.04541
    D4       -1.03375   0.00000   0.00021  -0.00009   0.00012  -1.03363
    D5        1.07518   0.00000   0.00020  -0.00007   0.00013   1.07531
    D6        3.12921   0.00000   0.00022  -0.00005   0.00017   3.12938
    D7       -3.11381   0.00000   0.00014  -0.00008   0.00007  -3.11375
    D8       -1.00489   0.00000   0.00013  -0.00006   0.00008  -1.00481
    D9        1.04914   0.00000   0.00015  -0.00003   0.00012   1.04926
   D10       -1.00645   0.00001  -0.00007   0.00026   0.00019  -1.00626
   D11        1.10012   0.00000  -0.00009   0.00024   0.00015   1.10027
   D12       -3.08566   0.00000  -0.00014   0.00026   0.00012  -3.08554
   D13       -3.12976   0.00000  -0.00005   0.00025   0.00021  -3.12956
   D14       -1.02320   0.00000  -0.00007   0.00024   0.00017  -1.02303
   D15        1.07421   0.00000  -0.00011   0.00025   0.00014   1.07435
   D16        1.12769   0.00000  -0.00016   0.00023   0.00007   1.12776
   D17       -3.04893   0.00000  -0.00019   0.00021   0.00003  -3.04890
   D18       -0.95151   0.00000  -0.00023   0.00023   0.00000  -0.95152
   D19       -1.14637   0.00000   0.00097   0.00017   0.00114  -1.14523
   D20        1.92385  -0.00001   0.00087   0.00030   0.00117   1.92501
   D21        3.01577   0.00000   0.00094   0.00019   0.00114   3.01691
   D22       -0.19719   0.00000   0.00084   0.00032   0.00116  -0.19603
   D23        0.94080   0.00000   0.00116   0.00015   0.00130   0.94210
   D24       -2.27217   0.00000   0.00105   0.00028   0.00133  -2.27084
   D25       -3.03714   0.00000   0.00000   0.00079   0.00079  -3.03635
   D26        0.18079   0.00000   0.00011   0.00066   0.00077   0.18156
   D27       -3.03853  -0.00001   0.00036  -0.00039  -0.00004  -3.03856
   D28        0.03312  -0.00001   0.00025  -0.00027  -0.00001   0.03311
   D29       -0.70849   0.00001  -0.00100  -0.00167  -0.00267  -0.71116
   D30       -0.60961   0.00001  -0.00180  -0.00248  -0.00428  -0.61389
   D31        1.64807  -0.00003  -0.00113  -0.00168  -0.00281   1.64527
   D32       -1.01059   0.00000   0.00010  -0.00025  -0.00014  -1.01073
   D33        1.09544   0.00000   0.00004  -0.00023  -0.00019   1.09525
   D34        3.12350   0.00000   0.00001  -0.00019  -0.00018   3.12331
   D35       -3.10028   0.00000   0.00013  -0.00024  -0.00011  -3.10039
   D36       -0.99424   0.00000   0.00006  -0.00022  -0.00016  -0.99440
   D37        1.03381   0.00000   0.00003  -0.00019  -0.00015   1.03366
   D38        1.10374   0.00000   0.00008  -0.00028  -0.00020   1.10354
   D39       -3.07341   0.00000   0.00001  -0.00026  -0.00025  -3.07367
   D40       -1.04536   0.00000  -0.00002  -0.00023  -0.00025  -1.04561
   D41        2.15261   0.00000  -0.00167  -0.00078  -0.00246   2.15015
   D42       -0.95072   0.00000  -0.00130  -0.00077  -0.00208  -0.95279
   D43        0.02972   0.00000  -0.00157  -0.00083  -0.00239   0.02733
   D44       -3.07360  -0.00001  -0.00120  -0.00082  -0.00201  -3.07562
   D45       -1.98871   0.00000  -0.00159  -0.00083  -0.00243  -1.99113
   D46        1.19116   0.00000  -0.00123  -0.00082  -0.00205   1.18911
   D47       -3.09255   0.00000   0.00041  -0.00002   0.00039  -3.09216
   D48        0.07020   0.00000   0.00045   0.00012   0.00058   0.07078
   D49        0.01553   0.00000   0.00009  -0.00003   0.00006   0.01559
   D50       -3.10491   0.00000   0.00013   0.00012   0.00025  -3.10466
   D51        3.10159   0.00000  -0.00026  -0.00013  -0.00038   3.10121
   D52       -0.02959   0.00000  -0.00045  -0.00011  -0.00056  -0.03015
   D53       -0.01079   0.00000   0.00002  -0.00012  -0.00010  -0.01088
   D54        3.14121   0.00000  -0.00017  -0.00010  -0.00027   3.14094
   D55       -0.01487   0.00000  -0.00017   0.00017   0.00000  -0.01487
   D56        2.83275   0.00000  -0.00058  -0.00040  -0.00098   2.83177
   D57        3.10740   0.00000  -0.00021   0.00003  -0.00017   3.10722
   D58       -0.32818  -0.00001  -0.00062  -0.00053  -0.00115  -0.32933
   D59        0.25223  -0.00001  -0.01136   0.00219  -0.00917   0.24306
   D60        0.00182   0.00001  -0.00013   0.00023   0.00010   0.00192
   D61       -3.11928   0.00000   0.00000   0.00007   0.00007  -3.11922
   D62        3.13297   0.00000   0.00006   0.00021   0.00027   3.13325
   D63        0.01187   0.00000   0.00019   0.00005   0.00024   0.01211
   D64        0.00789   0.00000   0.00018  -0.00024  -0.00006   0.00783
   D65       -2.85017   0.00001   0.00074   0.00034   0.00108  -2.84909
   D66        3.12852   0.00000   0.00005  -0.00008  -0.00003   3.12849
   D67        0.27045   0.00001   0.00060   0.00051   0.00111   0.27156
   D68       -3.09272   0.00001   0.00167   0.00056   0.00224  -3.09049
   D69        0.42807   0.00000   0.00192   0.00081   0.00274   0.43081
   D70       -1.41503   0.00002   0.00164   0.00058   0.00222  -1.41281
   D71       -0.29071   0.00001   0.00112  -0.00010   0.00103  -0.28969
   D72       -3.05310  -0.00001   0.00137   0.00016   0.00153  -3.05158
   D73        1.38698   0.00001   0.00109  -0.00008   0.00101   1.38799
   D74       -1.04935   0.00000  -0.00008  -0.00002  -0.00010  -1.04945
   D75        3.12920   0.00000  -0.00026  -0.00003  -0.00029   3.12891
   D76        1.09063   0.00000  -0.00024  -0.00004  -0.00028   1.09035
   D77        1.05788   0.00000  -0.00010  -0.00003  -0.00013   1.05775
   D78       -1.04675   0.00000  -0.00028  -0.00004  -0.00032  -1.04708
   D79       -3.08532   0.00000  -0.00026  -0.00005  -0.00031  -3.08564
   D80       -3.13938   0.00000  -0.00008  -0.00003  -0.00010  -3.13949
   D81        1.03917   0.00000  -0.00026  -0.00003  -0.00029   1.03887
   D82       -0.99940   0.00000  -0.00024  -0.00004  -0.00028  -0.99969
   D83       -1.42297   0.00000  -0.00057   0.00047  -0.00010  -1.42307
   D84        1.56558   0.00000  -0.00041   0.00032  -0.00009   1.56549
   D85        0.68456   0.00000  -0.00044   0.00048   0.00004   0.68460
   D86       -2.61007   0.00000  -0.00028   0.00032   0.00005  -2.61003
   D87        2.72671   0.00000  -0.00049   0.00049   0.00000   2.72671
   D88       -0.56793   0.00000  -0.00033   0.00034   0.00001  -0.56792
   D89        2.99420   0.00001   0.00001   0.00014   0.00015   2.99435
   D90       -0.15922   0.00000   0.00033  -0.00003   0.00030  -0.15892
   D91       -0.01525   0.00001  -0.00012   0.00028   0.00016  -0.01508
   D92        3.11452   0.00000   0.00020   0.00011   0.00031   3.11483
   D93       -3.01315  -0.00001  -0.00005   0.00005   0.00000  -3.01314
   D94        0.15327  -0.00001   0.00011  -0.00002   0.00009   0.15337
   D95        0.00920   0.00000   0.00010  -0.00007   0.00004   0.00923
   D96       -3.10757   0.00000   0.00026  -0.00014   0.00013  -3.10744
   D97        0.01600  -0.00001   0.00009  -0.00040  -0.00031   0.01569
   D98       -3.00216   0.00000   0.00010  -0.00020  -0.00010  -3.00227
   D99       -3.11501  -0.00001  -0.00020  -0.00024  -0.00044  -3.11544
   D100       0.15002   0.00000  -0.00019  -0.00005  -0.00024   0.14978
   D101       0.00048   0.00000  -0.00005  -0.00018  -0.00023   0.00024
   D102      -3.13649   0.00000  -0.00020   0.00007  -0.00013  -3.13663
   D103       3.11721   0.00000  -0.00021  -0.00011  -0.00032   3.11688
   D104      -0.01976   0.00000  -0.00036   0.00013  -0.00023  -0.01999
   D105      -0.00996   0.00001  -0.00002   0.00035   0.00033  -0.00964
   D106       2.99947   0.00000  -0.00001   0.00014   0.00014   2.99961
   D107       3.12690   0.00000   0.00013   0.00010   0.00023   3.12713
   D108      -0.14685  -0.00001   0.00015  -0.00011   0.00004  -0.14681
   D109       1.54077   0.00000   0.00101  -0.00011   0.00090   1.54167
   D110      -2.36015   0.00000   0.00099  -0.00009   0.00090  -2.35925
   D111      -0.51671  -0.00001   0.00010  -0.00006   0.00003  -0.51667
   D112      -1.44979   0.00001   0.00100   0.00012   0.00113  -1.44866
   D113       0.93248   0.00001   0.00098   0.00014   0.00112   0.93360
   D114       2.77592  -0.00001   0.00009   0.00017   0.00026   2.77618
   D115       0.53005  -0.00001   0.00089   0.00071   0.00160   0.53165
   D116      -1.91094  -0.00003   0.00010   0.00036   0.00045  -1.91049
   D117      -1.34021   0.00001  -0.00069   0.00122   0.00054  -1.33967
   D118       2.59001   0.00000  -0.00059   0.00127   0.00068   2.59069
   D119       0.76512   0.00001   0.00030   0.00128   0.00157   0.76670
   D120       0.85153   0.00001   0.00050   0.00216   0.00266   0.85419
   D121      -1.50144   0.00001   0.00059   0.00221   0.00281  -1.49863
   D122       2.95686   0.00001   0.00148   0.00222   0.00370   2.96056
   D123       1.95554   0.00000   0.00062   0.00049   0.00111   1.95665
   D124      -2.59923  -0.00001   0.00060   0.00050   0.00110  -2.59813
   D125       0.01682   0.00001   0.00016   0.00016   0.00032   0.01715
   D126       3.10060   0.00000   0.00034   0.00000   0.00034   3.10095
   D127       1.06150   0.00001   0.00039   0.00005   0.00044   1.06195
   D128      -1.05992   0.00000   0.00052   0.00002   0.00054  -1.05938
   D129      -1.07831   0.00000   0.00035   0.00002   0.00037  -1.07794
   D130      -3.11741   0.00001   0.00040   0.00008   0.00048  -3.11694
   D131       1.04435   0.00000   0.00053   0.00004   0.00057   1.04492
   D132       1.01148   0.00000   0.00035   0.00002   0.00036   1.01184
   D133      -1.02762   0.00001   0.00039   0.00007   0.00046  -1.02716
   D134       3.13414   0.00000   0.00052   0.00004   0.00056   3.13470
   D135       1.00405   0.00000  -0.00170   0.00010  -0.00160   1.00244
   D136      -1.08392   0.00000  -0.00170   0.00006  -0.00164  -1.08555
   D137       3.12442   0.00000  -0.00176   0.00007  -0.00170   3.12272
   D138       3.13973   0.00000  -0.00151   0.00010  -0.00141   3.13832
   D139       1.05176  -0.00001  -0.00151   0.00006  -0.00145   1.05032
   D140      -1.02308   0.00000  -0.00157   0.00007  -0.00151  -1.02459
   D141      -1.13130   0.00000  -0.00158   0.00009  -0.00148  -1.13279
   D142       3.06392   0.00000  -0.00158   0.00006  -0.00152   3.06240
   D143       0.98907   0.00000  -0.00164   0.00006  -0.00158   0.98749
   D144       1.35187  -0.00001  -0.00205   0.00050  -0.00154   1.35033
   D145      -1.72071   0.00000  -0.00194   0.00045  -0.00149  -1.72220
   D146      -2.81833   0.00000  -0.00199   0.00048  -0.00151  -2.81984
   D147       0.39228   0.00001  -0.00188   0.00042  -0.00146   0.39082
   D148      -0.73973   0.00000  -0.00210   0.00050  -0.00160  -0.74133
   D149       2.47088   0.00001  -0.00200   0.00045  -0.00155   2.46934
   D150      -2.47395   0.00000  -0.00055  -0.00099  -0.00155  -2.47550
   D151       0.59732   0.00000  -0.00066  -0.00094  -0.00159   0.59573
   D152       2.92529   0.00000  -0.00009  -0.00011  -0.00020   2.92508
   D153      -0.00152   0.00000   0.00020   0.00004   0.00025  -0.00127
   D154      -0.14657   0.00001   0.00002  -0.00017  -0.00015  -0.14672
   D155      -3.07338   0.00001   0.00032  -0.00002   0.00030  -3.07308
         Item               Value     Threshold  Converged?
 Maximum Force            0.000060     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.009534     0.001800     NO 
 RMS     Displacement     0.002187     0.001200     NO 
 Predicted change in Energy=-3.379719D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.247474    0.282319    1.304572
      2          6           0       -5.229328    0.660882    0.174726
      3          6           0       -5.139985   -0.299930   -1.043970
      4          6           0       -3.724790   -0.304856   -1.578346
      5          8           0       -3.176066    0.698692   -2.103668
      6          8           0       -3.045653   -1.464772   -1.370202
      7          6           0       -1.471320    4.624064    1.946454
      8          6           0       -1.470548    4.351933    0.415642
      9          6           0       -0.508459    3.270949    0.003105
     10          6           0       -0.677022    2.077511   -0.684065
     11          7           0        0.855767    3.313050    0.336136
     12          6           0        1.464476    2.180329   -0.125018
     13          7           0        0.557292    1.404962   -0.745037
     14          6           0        5.913699    0.901381    1.907693
     15          6           0        5.882834   -0.490551    1.219984
     16          6           0        4.792885   -0.555548    0.189733
     17          6           0        3.433741   -0.790358    0.315486
     18          7           0        4.977945   -0.196810   -1.154879
     19          6           0        3.765517   -0.209197   -1.792776
     20          7           0        2.810499   -0.559807   -0.916588
     21          1           0       -3.206273    0.334230    0.966979
     22          1           0       -4.446418   -0.734256    1.662697
     23          1           0       -4.361608    0.966366    2.156056
     24          1           0       -6.258876    0.641168    0.555200
     25          1           0       -5.031278    1.684420   -0.169389
     26          1           0       -5.423842   -1.317019   -0.757777
     27          1           0       -5.814498    0.048442   -1.835151
     28          1           0       -1.715475    3.715175    2.508852
     29          1           0       -2.218250    5.387801    2.190016
     30          1           0       -0.499329    4.995151    2.299651
     31          1           0       -2.473386    4.051273    0.094628
     32          1           0       -1.241254    5.285094   -0.119342
     33          1           0       -1.569928    1.674572   -1.142099
     34          1           0        1.310557    4.060483    0.845265
     35          1           0        2.506966    1.951848    0.014404
     36          1           0        6.095334    1.703187    1.180564
     37          1           0        4.963573    1.103234    2.416471
     38          1           0        6.713445    0.940164    2.656305
     39          1           0        5.712956   -1.267067    1.974018
     40          1           0        6.858448   -0.704379    0.763470
     41          1           0        2.865056   -1.109766    1.172963
     42          1           0        5.868933    0.014231   -1.588568
     43          1           0        3.621079    0.023983   -2.835509
     44          8           0       -0.654185   -1.079438   -2.157830
     45          1           0       -2.049382   -1.378799   -1.668067
     46          1           0       -0.884958   -0.490380   -2.908580
     47         29           0        0.844253   -0.548605   -1.157589
     48          6           0       -2.502525   -2.053778    3.749034
     49          1           0       -3.055316   -2.995869    3.861239
     50          1           0       -1.746313   -2.011960    4.544147
     51          1           0       -3.207519   -1.230421    3.912848
     52          6           0       -1.860983   -1.936639    2.351431
     53          1           0       -1.353246   -0.967177    2.260827
     54          1           0       -2.644088   -1.956652    1.586142
     55          6           0       -0.830130   -3.057974    2.018300
     56          1           0       -1.301984   -4.045224    2.101831
     57          1           0        0.013185   -3.018788    2.716254
     58          6           0       -0.311623   -2.821575    0.610822
     59          8           0        0.566381   -1.906563    0.396209
     60          7           0       -0.842939   -3.525946   -0.410586
     61          1           0       -0.641144   -3.243032   -1.368010
     62          1           0       -1.576070   -4.205754   -0.254496
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846353      0.1019743      0.0873898
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.7104103060 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19996 LenP2D=   75324.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.65D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000380   -0.000031    0.000040 Ang=  -0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97489379     A.U. after   16 cycles
            NFock= 16  Conv=0.42D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19996 LenP2D=   75324.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000009987   -0.000002482    0.000023109
      3        6          -0.000001382   -0.000025468   -0.000044070
      4        6          -0.000038139    0.000062381    0.000003989
      5        8          -0.000019721   -0.000024762   -0.000014393
      6        8           0.000054215   -0.000009358    0.000002927
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000008982   -0.000015996    0.000003645
      9        6           0.000021699    0.000006737    0.000015604
     10        6          -0.000011555    0.000019207   -0.000021470
     11        7          -0.000009753    0.000000982   -0.000001381
     12        6           0.000006649   -0.000001958   -0.000003222
     13        7           0.000009036   -0.000012283   -0.000034713
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000114    0.000001305   -0.000001690
     16        6          -0.000010668    0.000009122    0.000024476
     17        6           0.000002293   -0.000014805   -0.000003132
     18        7          -0.000008173    0.000016705   -0.000018569
     19        6           0.000031763   -0.000025036    0.000014256
     20        7          -0.000016434    0.000044745   -0.000023728
     21        1          -0.000013945   -0.000006272    0.000004388
     22        1          -0.000000697   -0.000013580    0.000001458
     23        1          -0.000005554    0.000000691   -0.000002198
     24        1           0.000000823   -0.000000498   -0.000000918
     25        1          -0.000002075    0.000004125   -0.000002695
     26        1           0.000000357    0.000001922    0.000002232
     27        1           0.000003713    0.000007907    0.000009554
     28        1           0.000000766    0.000001366   -0.000000827
     29        1          -0.000002634    0.000000061   -0.000004462
     30        1           0.000001925   -0.000003519   -0.000002224
     31        1           0.000000985   -0.000002120   -0.000006096
     32        1           0.000006511    0.000001718    0.000001099
     33        1          -0.000013514   -0.000024099    0.000050666
     34        1           0.000004523    0.000001560   -0.000001728
     35        1          -0.000001742    0.000007537    0.000001932
     36        1          -0.000000941    0.000000142   -0.000002150
     37        1          -0.000001373    0.000002598    0.000000536
     38        1          -0.000003479    0.000001451   -0.000001047
     39        1           0.000000766    0.000002885   -0.000007485
     40        1           0.000008478   -0.000005397   -0.000002297
     41        1          -0.000006552    0.000001133   -0.000005512
     42        1           0.000004593    0.000004668    0.000010495
     43        1          -0.000002771   -0.000009601   -0.000000507
     44        8          -0.000035522   -0.000057617    0.000013785
     45        1          -0.000083988    0.000001036    0.000007443
     46        1           0.000051903    0.000029141   -0.000013506
     47       29           0.000070117    0.000012566    0.000061723
     48        6           0.000000000    0.000000000    0.000000000
     49        1           0.000000196   -0.000000199   -0.000000631
     50        1          -0.000002300   -0.000000661   -0.000001741
     51        1           0.000000862    0.000002372   -0.000004766
     52        6          -0.000000555   -0.000039896   -0.000035363
     53        1           0.000011559    0.000017820    0.000005762
     54        1           0.000004927    0.000000202    0.000014546
     55        6          -0.000013807   -0.000002882    0.000010278
     56        1           0.000004367    0.000005455   -0.000001276
     57        1          -0.000001625    0.000005331   -0.000001747
     58        6           0.000026355   -0.000010814    0.000021505
     59        8          -0.000032719   -0.000010486   -0.000070581
     60        7           0.000004145    0.000020843    0.000018511
     61        1          -0.000001219   -0.000002489    0.000000251
     62        1          -0.000001563   -0.000002275   -0.000008288
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000083988 RMS     0.000018618

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000052560 RMS     0.000010338
 Search for a local minimum.
 Step number  27 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26   27
 DE= -9.32D-07 DEPred=-3.38D-07 R= 2.76D+00
 Trust test= 2.76D+00 RLast= 2.05D-02 DXMaxT set to 5.65D-01
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  0
     Eigenvalues ---    0.00025   0.00070   0.00114   0.00197   0.00229
     Eigenvalues ---    0.00231   0.00232   0.00246   0.00356   0.00435
     Eigenvalues ---    0.00673   0.00737   0.00877   0.01416   0.01512
     Eigenvalues ---    0.01585   0.01777   0.01864   0.01892   0.01965
     Eigenvalues ---    0.01997   0.02100   0.02185   0.02267   0.02279
     Eigenvalues ---    0.02328   0.02395   0.02542   0.02852   0.02935
     Eigenvalues ---    0.03254   0.03279   0.03404   0.03704   0.03840
     Eigenvalues ---    0.03940   0.04122   0.04211   0.04472   0.04542
     Eigenvalues ---    0.04704   0.04795   0.04882   0.04983   0.05115
     Eigenvalues ---    0.05314   0.05341   0.05375   0.05393   0.05405
     Eigenvalues ---    0.05488   0.05519   0.05530   0.05545   0.05550
     Eigenvalues ---    0.05614   0.06020   0.06240   0.08277   0.08475
     Eigenvalues ---    0.08603   0.08878   0.08973   0.09088   0.09243
     Eigenvalues ---    0.09543   0.10941   0.11839   0.12079   0.12308
     Eigenvalues ---    0.12417   0.12474   0.12564   0.12923   0.13224
     Eigenvalues ---    0.13516   0.14829   0.15597   0.15847   0.15972
     Eigenvalues ---    0.15984   0.15994   0.15997   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16004
     Eigenvalues ---    0.16006   0.16012   0.16020   0.16031   0.16037
     Eigenvalues ---    0.16075   0.16154   0.16263   0.16697   0.18682
     Eigenvalues ---    0.19992   0.20439   0.21578   0.22003   0.22119
     Eigenvalues ---    0.22315   0.22628   0.22823   0.23092   0.23204
     Eigenvalues ---    0.23518   0.23905   0.24856   0.25038   0.25924
     Eigenvalues ---    0.26791   0.27299   0.27486   0.27568   0.28074
     Eigenvalues ---    0.28355   0.30160   0.30668   0.31143   0.31715
     Eigenvalues ---    0.32076   0.33730   0.33840   0.33884   0.33889
     Eigenvalues ---    0.33893   0.33907   0.33934   0.33935   0.33964
     Eigenvalues ---    0.33994   0.34041   0.34066   0.34081   0.34100
     Eigenvalues ---    0.34116   0.34122   0.34131   0.34142   0.34149
     Eigenvalues ---    0.34238   0.34297   0.34353   0.34501   0.35948
     Eigenvalues ---    0.36199   0.36331   0.36404   0.37573   0.38706
     Eigenvalues ---    0.39938   0.40985   0.42576   0.42877   0.44810
     Eigenvalues ---    0.45261   0.45451   0.45582   0.45655   0.45854
     Eigenvalues ---    0.48441   0.49554   0.49930   0.50555   0.54332
     Eigenvalues ---    0.54528   0.55987   0.71632   0.759831000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-9.28256249D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52754   -0.05670   -0.88297    0.30216    0.10997
 Iteration  1 RMS(Cart)=  0.00200521 RMS(Int)=  0.00000514
 Iteration  2 RMS(Cart)=  0.00000722 RMS(Int)=  0.00000097
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000097
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00002   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00002   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00001   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00001   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972  -0.00001   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836  -0.00001   0.00000   0.00000   0.00000   3.88836
   X14       11.06383  -0.00001   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00001   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00000   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00001   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00002   0.00000   0.00000   0.00000   6.94882
    R1        2.91771   0.00000   0.00007  -0.00002   0.00005   2.91776
    R2        2.07075  -0.00001   0.00000  -0.00001  -0.00001   2.07073
    R3        2.07118   0.00001  -0.00003   0.00001  -0.00002   2.07116
    R4        2.07523   0.00000  -0.00001   0.00000  -0.00001   2.07523
    R5        2.93751   0.00002  -0.00006   0.00003  -0.00003   2.93749
    R6        2.07450   0.00000   0.00000   0.00000   0.00000   2.07450
    R7        2.07463   0.00000   0.00000   0.00000   0.00000   2.07463
    R8        2.85865  -0.00002  -0.00001  -0.00001  -0.00002   2.85863
    R9        2.06746   0.00000   0.00000   0.00000   0.00000   2.06746
   R10        2.07207  -0.00001   0.00001  -0.00001   0.00000   2.07208
   R11        2.37848  -0.00003  -0.00006  -0.00001  -0.00007   2.37841
   R12        2.57027   0.00003   0.00008  -0.00003   0.00005   2.57032
   R13        5.10959   0.00002   0.00601   0.00485   0.01086   5.12045
   R14        1.97173  -0.00003   0.00014   0.00003   0.00018   1.97191
   R15        2.93817   0.00000   0.00003   0.00002   0.00005   2.93822
   R16        2.07180   0.00000   0.00000   0.00000   0.00000   2.07180
   R17        2.07054   0.00000   0.00000   0.00000   0.00000   2.07054
   R18        2.07631   0.00000  -0.00001   0.00000  -0.00001   2.07630
   R19        2.84360   0.00000   0.00000   0.00000   0.00001   2.84361
   R20        2.06934   0.00000   0.00000   0.00000   0.00000   2.06934
   R21        2.07833   0.00000  -0.00001   0.00000   0.00000   2.07833
   R22        2.62183   0.00000   0.00000  -0.00001  -0.00001   2.62182
   R23        2.65491  -0.00001   0.00003   0.00000   0.00003   2.65494
   R24        2.65879   0.00001  -0.00002   0.00003   0.00001   2.65881
   R25        2.04356   0.00000   0.00002   0.00001   0.00002   2.04358
   R26        2.58157   0.00000   0.00002   0.00001   0.00002   2.58159
   R27        1.91292   0.00000   0.00000   0.00000   0.00000   1.91293
   R28        2.54138   0.00001   0.00000   0.00001   0.00001   2.54139
   R29        2.03392   0.00000   0.00000   0.00000   0.00000   2.03391
   R30        3.81190  -0.00001  -0.00018  -0.00009  -0.00027   3.81163
   R31        2.93448  -0.00001  -0.00006   0.00000  -0.00006   2.93442
   R32        2.07406   0.00000   0.00000   0.00000   0.00000   2.07406
   R33        2.07211   0.00000   0.00000   0.00000   0.00000   2.07211
   R34        2.07140   0.00000   0.00000   0.00000   0.00000   2.07140
   R35        2.83688   0.00000   0.00001  -0.00001   0.00000   2.83688
   R36        2.07044  -0.00001   0.00000   0.00000  -0.00001   2.07043
   R37        2.07522   0.00001   0.00001   0.00000   0.00001   2.07523
   R38        2.61727   0.00000  -0.00004   0.00000  -0.00004   2.61723
   R39        2.65298   0.00000   0.00009  -0.00001   0.00008   2.65306
   R40        2.64534   0.00000   0.00000   0.00000   0.00000   2.64534
   R41        2.03590   0.00000   0.00000   0.00000   0.00000   2.03590
   R42        2.58903  -0.00001  -0.00004   0.00000  -0.00004   2.58899
   R43        1.91459   0.00000   0.00000   0.00000   0.00000   1.91458
   R44        2.53723   0.00001   0.00000   0.00001   0.00001   2.53724
   R45        2.03751   0.00000   0.00000   0.00000   0.00000   2.03752
   R46        3.74353   0.00000   0.00015   0.00003   0.00018   3.74371
   R47        2.85096   0.00005  -0.00046  -0.00018  -0.00064   2.85032
   R48        1.85528   0.00002   0.00001   0.00000   0.00001   1.85529
   R49        3.54926   0.00005   0.00050   0.00018   0.00068   3.54994
   R50        3.93478  -0.00002  -0.00090  -0.00008  -0.00098   3.93380
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07510   0.00000   0.00000   0.00000   0.00000   2.07509
   R53        2.07162   0.00000   0.00000   0.00000   0.00000   2.07162
   R54        2.91446   0.00002   0.00000   0.00002   0.00002   2.91449
   R55        2.07514   0.00002   0.00001   0.00001   0.00002   2.07516
   R56        2.06951  -0.00001  -0.00001  -0.00002  -0.00003   2.06947
   R57        2.94641  -0.00001  -0.00006   0.00000  -0.00007   2.94635
   R58        2.07378  -0.00001   0.00000  -0.00001  -0.00001   2.07378
   R59        2.06997   0.00000   0.00001  -0.00001   0.00000   2.06997
   R60        2.86948   0.00001   0.00000   0.00001   0.00001   2.86949
   R61        2.43048  -0.00001   0.00014  -0.00002   0.00012   2.43060
   R62        2.55058  -0.00002  -0.00010  -0.00001  -0.00011   2.55047
   R63        1.92476   0.00000   0.00006   0.00000   0.00006   1.92482
   R64        1.91225   0.00000   0.00001   0.00000   0.00000   1.91226
    A1        1.94677   0.00000  -0.00009   0.00003  -0.00005   1.94672
    A2        1.92953   0.00000  -0.00008  -0.00003  -0.00010   1.92943
    A3        1.92685  -0.00001   0.00003  -0.00001   0.00002   1.92687
    A4        1.89344   0.00000   0.00009  -0.00001   0.00008   1.89352
    A5        1.88401   0.00000  -0.00002   0.00003   0.00001   1.88402
    A6        1.88129   0.00000   0.00007  -0.00001   0.00006   1.88135
    A7        1.96666   0.00001  -0.00012   0.00001  -0.00011   1.96655
    A8        1.91598   0.00000   0.00002   0.00000   0.00002   1.91601
    A9        1.92116   0.00000  -0.00003   0.00001  -0.00002   1.92114
   A10        1.89075   0.00000   0.00004   0.00002   0.00005   1.89081
   A11        1.89669   0.00000   0.00009  -0.00003   0.00005   1.89674
   A12        1.86979   0.00000   0.00001   0.00000   0.00001   1.86980
   A13        1.90999  -0.00002   0.00001  -0.00009  -0.00008   1.90991
   A14        1.93330   0.00000  -0.00002   0.00002   0.00001   1.93331
   A15        1.91130   0.00000   0.00010  -0.00003   0.00007   1.91137
   A16        1.90933   0.00001  -0.00004   0.00003   0.00000   1.90933
   A17        1.89825   0.00001   0.00000   0.00003   0.00003   1.89828
   A18        1.90129   0.00000  -0.00006   0.00004  -0.00002   1.90127
   A19        2.15639   0.00002   0.00008  -0.00005   0.00004   2.15643
   A20        1.99966   0.00000   0.00002   0.00000   0.00002   1.99968
   A21        2.12486  -0.00001  -0.00011   0.00004  -0.00007   2.12479
   A22        1.71431   0.00002  -0.00037  -0.00054  -0.00091   1.71340
   A23        1.94208   0.00001  -0.00015   0.00021   0.00005   1.94213
   A24        1.93914   0.00000  -0.00003  -0.00002  -0.00004   1.93909
   A25        1.91899  -0.00001   0.00000  -0.00001  -0.00001   1.91898
   A26        1.95538   0.00000   0.00000  -0.00002  -0.00002   1.95536
   A27        1.88811   0.00000   0.00000   0.00001   0.00001   1.88812
   A28        1.88820   0.00000  -0.00001  -0.00001  -0.00002   1.88818
   A29        1.87150   0.00001   0.00004   0.00005   0.00008   1.87158
   A30        1.97792   0.00002   0.00001   0.00007   0.00008   1.97800
   A31        1.91370   0.00000  -0.00003   0.00000  -0.00003   1.91368
   A32        1.90766  -0.00001   0.00001  -0.00002  -0.00002   1.90764
   A33        1.88380  -0.00001  -0.00002  -0.00002  -0.00004   1.88376
   A34        1.92076  -0.00001   0.00001  -0.00003  -0.00001   1.92075
   A35        1.85594   0.00000   0.00001   0.00000   0.00001   1.85595
   A36        2.31318  -0.00003  -0.00002  -0.00006  -0.00008   2.31309
   A37        2.13451   0.00002   0.00001   0.00007   0.00008   2.13459
   A38        1.83502   0.00001   0.00000  -0.00001  -0.00001   1.83502
   A39        1.90293   0.00000   0.00000   0.00001   0.00001   1.90293
   A40        2.25314   0.00000   0.00010  -0.00004   0.00006   2.25320
   A41        2.12692   0.00000  -0.00010   0.00003  -0.00007   2.12685
   A42        1.90478   0.00000  -0.00001   0.00001   0.00001   1.90478
   A43        2.18660   0.00000  -0.00001   0.00001   0.00000   2.18660
   A44        2.19176   0.00000   0.00002  -0.00002   0.00000   2.19176
   A45        1.91040   0.00000  -0.00001  -0.00001  -0.00002   1.91038
   A46        2.16986  -0.00001  -0.00001  -0.00001  -0.00002   2.16984
   A47        2.20273   0.00001   0.00002   0.00001   0.00004   2.20276
   A48        1.87152  -0.00001   0.00002  -0.00001   0.00001   1.87153
   A49        2.21006   0.00000  -0.00034  -0.00021  -0.00055   2.20951
   A50        2.16120   0.00001   0.00014   0.00014   0.00028   2.16148
   A51        1.94413   0.00000   0.00000  -0.00001  -0.00001   1.94412
   A52        1.93187   0.00000   0.00005  -0.00001   0.00004   1.93191
   A53        1.92695   0.00000   0.00001   0.00001   0.00002   1.92697
   A54        1.89264   0.00000  -0.00005   0.00000  -0.00005   1.89259
   A55        1.88165   0.00000   0.00000   0.00000   0.00000   1.88165
   A56        1.88473   0.00000  -0.00001   0.00000  -0.00001   1.88472
   A57        1.93603   0.00000   0.00002  -0.00002   0.00000   1.93603
   A58        1.91090   0.00000   0.00005   0.00000   0.00005   1.91095
   A59        1.91876   0.00000   0.00000   0.00001   0.00001   1.91876
   A60        1.90610   0.00000   0.00011  -0.00001   0.00009   1.90619
   A61        1.92976   0.00000  -0.00014   0.00002  -0.00011   1.92965
   A62        1.86069   0.00000  -0.00004   0.00000  -0.00004   1.86065
   A63        2.28832   0.00002   0.00028  -0.00003   0.00025   2.28857
   A64        2.15380  -0.00002  -0.00025   0.00005  -0.00021   2.15359
   A65        1.83345   0.00000  -0.00001   0.00000  -0.00001   1.83344
   A66        1.90612   0.00000   0.00002  -0.00001   0.00001   1.90612
   A67        2.26598   0.00001   0.00006   0.00000   0.00006   2.26605
   A68        2.11103  -0.00001  -0.00008   0.00001  -0.00007   2.11096
   A69        1.90390   0.00000  -0.00002   0.00002   0.00000   1.90389
   A70        2.18846  -0.00001  -0.00005  -0.00002  -0.00007   2.18839
   A71        2.19053   0.00001   0.00007   0.00000   0.00008   2.19061
   A72        1.90496   0.00001   0.00002  -0.00003   0.00000   1.90496
   A73        2.17351   0.00000   0.00000   0.00002   0.00002   2.17352
   A74        2.20471  -0.00001  -0.00002   0.00001  -0.00002   2.20469
   A75        1.87622  -0.00001  -0.00001   0.00001   0.00000   1.87622
   A76        2.15305  -0.00003  -0.00004  -0.00004  -0.00008   2.15298
   A77        2.24610   0.00004   0.00002   0.00007   0.00008   2.24619
   A78        1.72128   0.00000   0.00100   0.00058   0.00158   1.72287
   A79        2.24082   0.00003   0.00033  -0.00015   0.00018   2.24100
   A80        2.00997  -0.00003  -0.00077  -0.00020  -0.00096   2.00901
   A81        1.80842   0.00000  -0.00264  -0.00140  -0.00404   1.80438
   A82        1.69289  -0.00001  -0.00006   0.00008   0.00002   1.69292
   A83        1.84330   0.00000   0.00032  -0.00002   0.00031   1.84360
   A84        2.04880   0.00001   0.00045   0.00027   0.00072   2.04952
   A85        2.59647   0.00002  -0.00024  -0.00019  -0.00044   2.59603
   A86        1.60879   0.00001  -0.00002  -0.00002  -0.00004   1.60876
   A87        1.67762  -0.00002  -0.00028   0.00003  -0.00025   1.67737
   A88        1.88113   0.00000  -0.00001   0.00001   0.00000   1.88113
   A89        1.88112   0.00000  -0.00001   0.00001   0.00000   1.88113
   A90        1.94677   0.00000   0.00002   0.00000   0.00002   1.94679
   A91        1.88186   0.00000  -0.00001   0.00001   0.00001   1.88186
   A92        1.94637   0.00000   0.00004   0.00000   0.00004   1.94641
   A93        1.92397  -0.00001  -0.00004  -0.00003  -0.00007   1.92391
   A94        1.91151  -0.00001   0.00001  -0.00005  -0.00004   1.91147
   A95        1.91178  -0.00001  -0.00011  -0.00004  -0.00015   1.91164
   A96        1.99766   0.00003   0.00014   0.00009   0.00023   1.99788
   A97        1.86409   0.00001  -0.00003   0.00001  -0.00002   1.86406
   A98        1.88767  -0.00001   0.00001   0.00000   0.00001   1.88768
   A99        1.88633   0.00000  -0.00003  -0.00001  -0.00004   1.88629
   A100       1.92459   0.00000   0.00012  -0.00002   0.00010   1.92469
   A101       1.92532   0.00001   0.00002   0.00003   0.00005   1.92537
   A102       1.88793  -0.00002  -0.00009  -0.00002  -0.00010   1.88783
   A103       1.89095   0.00000  -0.00004   0.00002  -0.00002   1.89093
   A104       1.93631   0.00000  -0.00008   0.00000  -0.00008   1.93623
   A105       1.89879   0.00001   0.00007  -0.00001   0.00005   1.89884
   A106       2.09270   0.00003  -0.00004   0.00003  -0.00001   2.09269
   A107       2.07806   0.00000   0.00009   0.00000   0.00009   2.07815
   A108       2.11032  -0.00002  -0.00005  -0.00005  -0.00010   2.11022
   A109       2.31801   0.00005   0.00015   0.00019   0.00034   2.31835
   A110       2.08106   0.00000  -0.00009  -0.00002  -0.00011   2.08095
   A111       2.11655   0.00001   0.00001   0.00002   0.00002   2.11657
   A112       2.06592  -0.00001   0.00004  -0.00002   0.00001   2.06593
   A113       3.01553   0.00000   0.00114   0.00077   0.00192   3.01745
   A114       3.14720   0.00000  -0.00020   0.00026   0.00006   3.14725
    D1        1.07477   0.00000   0.00034  -0.00028   0.00006   1.07483
    D2       -3.09948   0.00000   0.00033  -0.00026   0.00007  -3.09941
    D3       -1.04541   0.00000   0.00033  -0.00025   0.00008  -1.04533
    D4       -1.03363   0.00000   0.00033  -0.00027   0.00007  -1.03356
    D5        1.07531   0.00000   0.00032  -0.00024   0.00008   1.07539
    D6        3.12938   0.00000   0.00032  -0.00023   0.00009   3.12947
    D7       -3.11375   0.00000   0.00028  -0.00023   0.00005  -3.11370
    D8       -1.00481   0.00000   0.00026  -0.00020   0.00006  -1.00475
    D9        1.04926   0.00000   0.00027  -0.00020   0.00007   1.04933
   D10       -1.00626   0.00000   0.00015   0.00014   0.00028  -1.00597
   D11        1.10027   0.00000   0.00010   0.00013   0.00023   1.10050
   D12       -3.08554   0.00000   0.00008   0.00017   0.00026  -3.08528
   D13       -3.12956   0.00000   0.00017   0.00012   0.00029  -3.12927
   D14       -1.02303   0.00000   0.00012   0.00012   0.00023  -1.02280
   D15        1.07435   0.00000   0.00010   0.00016   0.00026   1.07461
   D16        1.12776   0.00000   0.00009   0.00013   0.00022   1.12798
   D17       -3.04890   0.00000   0.00004   0.00012   0.00016  -3.04873
   D18       -0.95152   0.00000   0.00003   0.00017   0.00019  -0.95133
   D19       -1.14523   0.00000   0.00020   0.00017   0.00037  -1.14485
   D20        1.92501   0.00000   0.00013   0.00004   0.00017   1.92518
   D21        3.01691   0.00000   0.00023   0.00018   0.00042   3.01733
   D22       -0.19603   0.00000   0.00016   0.00005   0.00022  -0.19582
   D23        0.94210  -0.00001   0.00032   0.00010   0.00043   0.94253
   D24       -2.27084  -0.00001   0.00025  -0.00003   0.00022  -2.27062
   D25       -3.03635   0.00000   0.00025   0.00017   0.00041  -3.03593
   D26        0.18156   0.00000   0.00032   0.00031   0.00063   0.18219
   D27       -3.03856   0.00000   0.00001   0.00005   0.00006  -3.03850
   D28        0.03311   0.00000  -0.00005  -0.00009  -0.00014   0.03297
   D29       -0.71116   0.00001  -0.00122  -0.00050  -0.00173  -0.71289
   D30       -0.61389   0.00001  -0.00223  -0.00092  -0.00316  -0.61705
   D31        1.64527  -0.00001  -0.00163  -0.00039  -0.00202   1.64324
   D32       -1.01073   0.00000  -0.00004  -0.00019  -0.00023  -1.01096
   D33        1.09525   0.00000  -0.00008  -0.00017  -0.00025   1.09501
   D34        3.12331   0.00000  -0.00008  -0.00018  -0.00026   3.12306
   D35       -3.10039   0.00000  -0.00002  -0.00019  -0.00021  -3.10060
   D36       -0.99440   0.00000  -0.00006  -0.00017  -0.00023  -0.99463
   D37        1.03366   0.00000  -0.00006  -0.00018  -0.00024   1.03342
   D38        1.10354   0.00000  -0.00007  -0.00023  -0.00030   1.10324
   D39       -3.07367   0.00000  -0.00011  -0.00021  -0.00031  -3.07398
   D40       -1.04561   0.00000  -0.00010  -0.00022  -0.00032  -1.04593
   D41        2.15015   0.00000  -0.00129  -0.00089  -0.00218   2.14797
   D42       -0.95279   0.00000  -0.00104  -0.00100  -0.00205  -0.95484
   D43        0.02733   0.00000  -0.00125  -0.00092  -0.00217   0.02516
   D44       -3.07562  -0.00001  -0.00101  -0.00103  -0.00204  -3.07765
   D45       -1.99113   0.00000  -0.00126  -0.00089  -0.00215  -1.99329
   D46        1.18911   0.00000  -0.00101  -0.00101  -0.00202   1.18709
   D47       -3.09216   0.00000   0.00015  -0.00005   0.00011  -3.09205
   D48        0.07078   0.00000   0.00031   0.00007   0.00038   0.07116
   D49        0.01559   0.00000  -0.00006   0.00005  -0.00001   0.01559
   D50       -3.10466   0.00000   0.00009   0.00017   0.00027  -3.10439
   D51        3.10121   0.00000  -0.00013   0.00009  -0.00004   3.10117
   D52       -0.03015   0.00000  -0.00031  -0.00005  -0.00036  -0.03051
   D53       -0.01088   0.00000   0.00006   0.00000   0.00006  -0.01082
   D54        3.14094   0.00000  -0.00012  -0.00014  -0.00026   3.14068
   D55       -0.01487   0.00000   0.00004  -0.00009  -0.00005  -0.01492
   D56        2.83177  -0.00001  -0.00057  -0.00032  -0.00089   2.83088
   D57        3.10722   0.00000  -0.00009  -0.00020  -0.00030   3.10692
   D58       -0.32933  -0.00001  -0.00070  -0.00043  -0.00114  -0.33047
   D59        0.24306  -0.00001  -0.00434  -0.00378  -0.00811   0.23495
   D60        0.00192   0.00000  -0.00003  -0.00006  -0.00010   0.00182
   D61       -3.11922   0.00000   0.00004  -0.00006  -0.00002  -3.11924
   D62        3.13325   0.00000   0.00014   0.00008   0.00022   3.13347
   D63        0.01211   0.00000   0.00022   0.00008   0.00030   0.01240
   D64        0.00783   0.00000  -0.00001   0.00010   0.00009   0.00792
   D65       -2.84909   0.00001   0.00068   0.00039   0.00107  -2.84802
   D66        3.12849   0.00000  -0.00008   0.00009   0.00001   3.12850
   D67        0.27156   0.00001   0.00061   0.00038   0.00099   0.27256
   D68       -3.09049   0.00001   0.00113   0.00077   0.00189  -3.08860
   D69        0.43081  -0.00001   0.00121   0.00098   0.00219   0.43300
   D70       -1.41281   0.00002   0.00116   0.00084   0.00199  -1.41082
   D71       -0.28969   0.00000   0.00038   0.00046   0.00085  -0.28884
   D72       -3.05158  -0.00001   0.00047   0.00068   0.00114  -3.05043
   D73        1.38799   0.00001   0.00041   0.00053   0.00094   1.38893
   D74       -1.04945   0.00000  -0.00006  -0.00004  -0.00010  -1.04955
   D75        3.12891   0.00000  -0.00024  -0.00001  -0.00025   3.12866
   D76        1.09035   0.00000  -0.00022  -0.00002  -0.00024   1.09011
   D77        1.05775   0.00000  -0.00009  -0.00005  -0.00014   1.05761
   D78       -1.04708   0.00000  -0.00027  -0.00002  -0.00030  -1.04737
   D79       -3.08564   0.00000  -0.00025  -0.00003  -0.00028  -3.08592
   D80       -3.13949   0.00000  -0.00007  -0.00004  -0.00011  -3.13960
   D81        1.03887   0.00000  -0.00025  -0.00001  -0.00026   1.03861
   D82       -0.99969   0.00000  -0.00023  -0.00002  -0.00025  -0.99994
   D83       -1.42307   0.00000  -0.00034   0.00016  -0.00018  -1.42325
   D84        1.56549   0.00000  -0.00010   0.00026   0.00015   1.56565
   D85        0.68460   0.00000  -0.00019   0.00014  -0.00005   0.68455
   D86       -2.61003   0.00000   0.00004   0.00024   0.00028  -2.60974
   D87        2.72671   0.00000  -0.00026   0.00015  -0.00011   2.72660
   D88       -0.56792   0.00000  -0.00002   0.00025   0.00023  -0.56769
   D89        2.99435   0.00000   0.00020  -0.00010   0.00010   2.99445
   D90       -0.15892   0.00000   0.00040   0.00002   0.00043  -0.15850
   D91       -0.01508   0.00000   0.00002  -0.00020  -0.00017  -0.01526
   D92        3.11483   0.00000   0.00022  -0.00007   0.00016   3.11498
   D93       -3.01314  -0.00001  -0.00022  -0.00007  -0.00028  -3.01343
   D94        0.15337  -0.00001  -0.00009  -0.00005  -0.00014   0.15323
   D95        0.00923  -0.00001   0.00000   0.00001   0.00001   0.00924
   D96       -3.10744   0.00000   0.00012   0.00003   0.00015  -3.10729
   D97        0.01569   0.00001  -0.00004   0.00032   0.00028   0.01597
   D98       -3.00227   0.00000   0.00016   0.00000   0.00017  -3.00210
   D99       -3.11544   0.00001  -0.00022   0.00020  -0.00001  -3.11546
   D100       0.14978   0.00000  -0.00002  -0.00011  -0.00013   0.14966
   D101       0.00024   0.00001  -0.00002   0.00019   0.00017   0.00041
   D102      -3.13663   0.00001  -0.00010   0.00013   0.00003  -3.13660
   D103       3.11688   0.00000  -0.00015   0.00017   0.00002   3.11691
   D104      -0.01999   0.00000  -0.00023   0.00011  -0.00012  -0.02011
   D105      -0.00964  -0.00001   0.00003  -0.00031  -0.00027  -0.00991
   D106       2.99961  -0.00001  -0.00019   0.00002  -0.00017   2.99944
   D107       3.12713  -0.00001   0.00011  -0.00024  -0.00013   3.12700
   D108      -0.14681   0.00000  -0.00010   0.00008  -0.00002  -0.14684
   D109       1.54167   0.00001   0.00055   0.00016   0.00071   1.54238
   D110      -2.35925   0.00000   0.00082  -0.00005   0.00076  -2.35849
   D111      -0.51667  -0.00001   0.00011  -0.00012  -0.00001  -0.51668
   D112      -1.44866   0.00000   0.00080  -0.00022   0.00058  -1.44808
   D113       0.93360   0.00000   0.00106  -0.00043   0.00063   0.93424
   D114       2.77618  -0.00001   0.00035  -0.00049  -0.00014   2.77604
   D115       0.53165  -0.00001   0.00071  -0.00002   0.00069   0.53234
   D116      -1.91049  -0.00003  -0.00004  -0.00019  -0.00023  -1.91072
   D117      -1.33967   0.00001   0.00076   0.00028   0.00104  -1.33864
   D118       2.59069   0.00001   0.00058   0.00049   0.00107   2.59176
   D119       0.76670   0.00001   0.00123   0.00057   0.00180   0.76850
   D120       0.85419   0.00000   0.00185   0.00085   0.00270   0.85689
   D121      -1.49863   0.00001   0.00167   0.00106   0.00273  -1.49590
   D122       2.96056   0.00001   0.00232   0.00114   0.00347   2.96403
   D123       1.95665   0.00000   0.00037   0.00027   0.00063   1.95728
   D124      -2.59813   0.00000   0.00035   0.00038   0.00073  -2.59740
   D125       0.01715   0.00002   0.00002   0.00018   0.00020   0.01735
   D126       3.10095   0.00000   0.00026  -0.00005   0.00021   3.10115
   D127       1.06195   0.00000   0.00036  -0.00001   0.00034   1.06229
   D128      -1.05938   0.00000   0.00038  -0.00003   0.00035  -1.05903
   D129      -1.07794   0.00000   0.00029  -0.00004   0.00025  -1.07769
   D130      -3.11694   0.00000   0.00039   0.00000   0.00038  -3.11655
   D131       1.04492   0.00000   0.00041  -0.00002   0.00039   1.04531
   D132       1.01184   0.00000   0.00028  -0.00005   0.00023   1.01207
   D133      -1.02716   0.00000   0.00038  -0.00001   0.00037  -1.02679
   D134       3.13470   0.00000   0.00040  -0.00002   0.00038   3.13507
   D135       1.00244   0.00000  -0.00137   0.00013  -0.00125   1.00120
   D136      -1.08555   0.00000  -0.00141   0.00009  -0.00132  -1.08687
   D137       3.12272   0.00000  -0.00146   0.00010  -0.00135   3.12137
   D138       3.13832   0.00000  -0.00126   0.00013  -0.00113   3.13718
   D139       1.05032   0.00000  -0.00130   0.00009  -0.00121   1.04911
   D140      -1.02459   0.00000  -0.00134   0.00010  -0.00124  -1.02583
   D141      -1.13279   0.00000  -0.00131   0.00013  -0.00118  -1.13396
   D142       3.06240   0.00000  -0.00135   0.00009  -0.00125   3.06115
   D143       0.98749   0.00000  -0.00139   0.00010  -0.00128   0.98621
   D144       1.35033   0.00000  -0.00078   0.00023  -0.00055   1.34977
   D145      -1.72220   0.00001  -0.00084   0.00059  -0.00025  -1.72245
   D146      -2.81984   0.00000  -0.00074   0.00019  -0.00055  -2.82039
   D147       0.39082   0.00000  -0.00080   0.00056  -0.00024   0.39058
   D148      -0.74133   0.00000  -0.00080   0.00021  -0.00059  -0.74191
   D149       2.46934   0.00001  -0.00086   0.00058  -0.00029   2.46905
   D150      -2.47550   0.00002  -0.00093  -0.00039  -0.00132  -2.47682
   D151       0.59573   0.00001  -0.00086  -0.00076  -0.00163   0.59410
   D152       2.92508   0.00000  -0.00011  -0.00027  -0.00038   2.92471
   D153      -0.00127   0.00000   0.00011  -0.00011   0.00000  -0.00127
   D154      -0.14672   0.00000  -0.00018   0.00010  -0.00008  -0.14680
   D155      -3.07308   0.00000   0.00005   0.00026   0.00031  -3.07277
         Item               Value     Threshold  Converged?
 Maximum Force            0.000052     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.008423     0.001800     NO 
 RMS     Displacement     0.002012     0.001200     NO 
 Predicted change in Energy=-2.681504D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.247261    0.279521    1.305391
      2          6           0       -5.229846    0.659722    0.176695
      3          6           0       -5.140617   -0.298964   -1.043666
      4          6           0       -3.725534   -0.302588   -1.578325
      5          8           0       -3.177023    0.702071   -2.101648
      6          8           0       -3.046088   -1.462771   -1.372525
      7          6           0       -1.471509    4.621147    1.949815
      8          6           0       -1.470107    4.351620    0.418513
      9          6           0       -0.507860    3.271369    0.004413
     10          6           0       -0.676644    2.078108   -0.682998
     11          7           0        0.856742    3.313995    0.335888
     12          6           0        1.465483    2.181761   -0.126455
     13          7           0        0.557925    1.406166   -0.745651
     14          6           0        5.913852    0.899165    1.908920
     15          6           0        5.882539   -0.492311    1.220383
     16          6           0        4.792550   -0.556341    0.190113
     17          6           0        3.433350   -0.790950    0.315383
     18          7           0        4.978027   -0.196943   -1.154310
     19          6           0        3.765774   -0.208769   -1.792504
     20          7           0        2.810437   -0.559434   -0.916677
     21          1           0       -3.206273    0.332513    0.967334
     22          1           0       -4.445667   -0.737796    1.661676
     23          1           0       -4.361249    0.961956    2.158181
     24          1           0       -6.259202    0.638946    0.557628
     25          1           0       -5.032334    1.683941   -0.165693
     26          1           0       -5.424129   -1.316618   -0.759145
     27          1           0       -5.815408    0.050550   -1.834109
     28          1           0       -1.716110    3.711329    2.510512
     29          1           0       -2.218408    5.384609    2.194335
     30          1           0       -0.499577    4.991360    2.304073
     31          1           0       -2.472814    4.051477    0.096607
     32          1           0       -1.240637    5.285710   -0.114770
     33          1           0       -1.569808    1.674956   -1.140370
     34          1           0        1.311807    4.061558    0.844587
     35          1           0        2.508252    1.953766    0.011662
     36          1           0        6.095826    1.701338    1.182277
     37          1           0        4.963761    1.101110    2.417727
     38          1           0        6.713545    0.937230    2.657624
     39          1           0        5.712589   -1.269283    1.973926
     40          1           0        6.858038   -0.706113    0.763593
     41          1           0        2.864303   -1.110562    1.172542
     42          1           0        5.869212    0.014017   -1.587629
     43          1           0        3.621623    0.024943   -2.835159
     44          8           0       -0.654208   -1.078257   -2.158992
     45          1           0       -2.049782   -1.376040   -1.670387
     46          1           0       -0.882339   -0.490031   -2.911208
     47         29           0        0.844132   -0.547422   -1.157931
     48          6           0       -2.502109   -2.057840    3.748499
     49          1           0       -3.055373   -2.999894    3.858652
     50          1           0       -1.746304   -2.017835    4.544090
     51          1           0       -3.206829   -1.234475    3.913462
     52          6           0       -1.859822   -1.938313    2.351427
     53          1           0       -1.351444   -0.968972    2.263038
     54          1           0       -2.642684   -1.956183    1.585861
     55          6           0       -0.829629   -3.059570    2.016160
     56          1           0       -1.301737   -4.046790    2.098546
     57          1           0        0.014153   -3.021697    2.713625
     58          6           0       -0.312009   -2.821374    0.608649
     59          8           0        0.565750   -1.905904    0.394619
     60          7           0       -0.843971   -3.524254   -0.413374
     61          1           0       -0.642912   -3.239747   -1.370516
     62          1           0       -1.577082   -4.204210   -0.257813
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846310      0.1019646      0.0873886
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.6512766448 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19997 LenP2D=   75317.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.64D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000367   -0.000024    0.000029 Ang=  -0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97489444     A.U. after   16 cycles
            NFock= 16  Conv=0.34D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19997 LenP2D=   75317.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000017386    0.000001174    0.000033194
      3        6          -0.000008911   -0.000030051   -0.000052343
      4        6          -0.000006675    0.000027008    0.000018501
      5        8          -0.000027608    0.000007708   -0.000024160
      6        8           0.000066385    0.000018592   -0.000011102
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000008517   -0.000015809    0.000003233
      9        6           0.000016739    0.000003000    0.000019760
     10        6          -0.000008466    0.000015297   -0.000034661
     11        7          -0.000008329    0.000002662   -0.000013167
     12        6           0.000000352    0.000001219    0.000014065
     13        7          -0.000000169   -0.000005495   -0.000034647
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000002878   -0.000006496   -0.000004894
     16        6           0.000023599   -0.000004535   -0.000015309
     17        6          -0.000018348    0.000020822    0.000014692
     18        7          -0.000004561   -0.000003590    0.000006892
     19        6           0.000014545    0.000004863    0.000015079
     20        7          -0.000014221    0.000020531   -0.000035524
     21        1          -0.000009598   -0.000007998    0.000006062
     22        1           0.000000044   -0.000015289    0.000006184
     23        1          -0.000006435    0.000000121    0.000000591
     24        1           0.000000319   -0.000002077   -0.000000296
     25        1          -0.000002028    0.000001737   -0.000005923
     26        1           0.000000164    0.000002683    0.000002659
     27        1           0.000002383    0.000010344    0.000012766
     28        1           0.000000938    0.000002026   -0.000000834
     29        1          -0.000002483    0.000000749   -0.000004524
     30        1           0.000002320   -0.000003212   -0.000001943
     31        1           0.000001239   -0.000001711   -0.000005221
     32        1           0.000006097    0.000002050   -0.000000201
     33        1          -0.000018528   -0.000017271    0.000052483
     34        1           0.000005360    0.000000438   -0.000000141
     35        1          -0.000000889    0.000005246    0.000000400
     36        1           0.000001125   -0.000000435   -0.000001743
     37        1          -0.000001564   -0.000001601    0.000000837
     38        1          -0.000002530    0.000001347   -0.000002102
     39        1          -0.000006855    0.000003951   -0.000006195
     40        1           0.000008406   -0.000003871    0.000003530
     41        1          -0.000001253   -0.000000935   -0.000002695
     42        1           0.000002727    0.000004799    0.000004492
     43        1          -0.000001196   -0.000007924    0.000000202
     44        8           0.000026009   -0.000007926   -0.000001745
     45        1          -0.000108900   -0.000010658    0.000014272
     46        1           0.000016744    0.000001004    0.000005488
     47       29           0.000053669   -0.000017511    0.000041839
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000152   -0.000000526   -0.000001814
     50        1          -0.000001945   -0.000001289   -0.000001371
     51        1           0.000001990    0.000001935   -0.000003820
     52        6          -0.000013460   -0.000018939   -0.000029578
     53        1           0.000009726    0.000011903    0.000002536
     54        1           0.000006002   -0.000006274    0.000012389
     55        6           0.000008517   -0.000010831    0.000007621
     56        1          -0.000002519    0.000006791    0.000001011
     57        1          -0.000002433    0.000001654    0.000000112
     58        6           0.000029445    0.000044009    0.000008712
     59        8          -0.000035756   -0.000057922   -0.000020418
     60        7          -0.000000134    0.000000268    0.000002991
     61        1          -0.000001372   -0.000001473    0.000003197
     62        1           0.000002344   -0.000003791   -0.000006276
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000108900 RMS     0.000017071

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000058496 RMS     0.000009219
 Search for a local minimum.
 Step number  28 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26   27   28
 DE= -6.48D-07 DEPred=-2.68D-07 R= 2.42D+00
 Trust test= 2.42D+00 RLast= 1.83D-02 DXMaxT set to 5.65D-01
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00025   0.00056   0.00114   0.00199   0.00230
     Eigenvalues ---    0.00231   0.00232   0.00245   0.00339   0.00434
     Eigenvalues ---    0.00599   0.00684   0.00821   0.01430   0.01518
     Eigenvalues ---    0.01570   0.01791   0.01872   0.01886   0.01996
     Eigenvalues ---    0.02009   0.02058   0.02202   0.02267   0.02279
     Eigenvalues ---    0.02327   0.02410   0.02555   0.02883   0.02977
     Eigenvalues ---    0.03279   0.03307   0.03407   0.03640   0.03807
     Eigenvalues ---    0.03970   0.04103   0.04259   0.04465   0.04497
     Eigenvalues ---    0.04691   0.04731   0.04847   0.05022   0.05128
     Eigenvalues ---    0.05315   0.05340   0.05375   0.05392   0.05404
     Eigenvalues ---    0.05470   0.05489   0.05520   0.05534   0.05552
     Eigenvalues ---    0.05617   0.05944   0.06322   0.08280   0.08533
     Eigenvalues ---    0.08609   0.08750   0.08982   0.09140   0.09424
     Eigenvalues ---    0.09564   0.10922   0.11973   0.12004   0.12273
     Eigenvalues ---    0.12392   0.12469   0.12594   0.12915   0.13223
     Eigenvalues ---    0.13725   0.14645   0.15684   0.15939   0.15973
     Eigenvalues ---    0.15982   0.15986   0.15996   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16006
     Eigenvalues ---    0.16007   0.16013   0.16020   0.16032   0.16055
     Eigenvalues ---    0.16086   0.16164   0.16381   0.17031   0.18675
     Eigenvalues ---    0.19926   0.20491   0.21475   0.21949   0.22139
     Eigenvalues ---    0.22422   0.22581   0.22830   0.23091   0.23227
     Eigenvalues ---    0.23511   0.23914   0.24877   0.24996   0.25724
     Eigenvalues ---    0.26857   0.27287   0.27455   0.27587   0.28138
     Eigenvalues ---    0.28355   0.29985   0.30409   0.30860   0.31697
     Eigenvalues ---    0.32062   0.33730   0.33840   0.33885   0.33889
     Eigenvalues ---    0.33892   0.33908   0.33933   0.33935   0.33965
     Eigenvalues ---    0.33994   0.34041   0.34056   0.34081   0.34098
     Eigenvalues ---    0.34114   0.34123   0.34131   0.34145   0.34150
     Eigenvalues ---    0.34240   0.34296   0.34352   0.34503   0.35917
     Eigenvalues ---    0.36101   0.36234   0.36368   0.36634   0.39032
     Eigenvalues ---    0.39961   0.41468   0.42551   0.42852   0.44822
     Eigenvalues ---    0.45247   0.45451   0.45581   0.45655   0.46131
     Eigenvalues ---    0.48488   0.49619   0.50049   0.50305   0.54363
     Eigenvalues ---    0.54519   0.55714   0.72735   0.757391000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-6.04746940D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41885   -0.00259   -0.79013    0.24349    0.13038
 Iteration  1 RMS(Cart)=  0.00178347 RMS(Int)=  0.00000406
 Iteration  2 RMS(Cart)=  0.00000870 RMS(Int)=  0.00000068
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000068
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372  -0.00001   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00003   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00002   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00000   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836  -0.00001   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00000   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00000   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00000   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00001   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00002   0.00000   0.00000   0.00000   6.94882
    R1        2.91776  -0.00001   0.00003  -0.00001   0.00001   2.91778
    R2        2.07073  -0.00001  -0.00002   0.00000  -0.00003   2.07071
    R3        2.07116   0.00002   0.00000   0.00000   0.00001   2.07117
    R4        2.07523   0.00000  -0.00001   0.00000  -0.00001   2.07522
    R5        2.93749   0.00002   0.00001   0.00004   0.00005   2.93753
    R6        2.07450   0.00000   0.00000   0.00000   0.00000   2.07450
    R7        2.07463   0.00000   0.00000   0.00000   0.00001   2.07463
    R8        2.85863  -0.00001  -0.00004   0.00000  -0.00004   2.85859
    R9        2.06746   0.00000   0.00000   0.00000  -0.00001   2.06746
   R10        2.07208  -0.00001  -0.00001  -0.00001  -0.00001   2.07206
   R11        2.37841  -0.00001  -0.00008   0.00001  -0.00007   2.37834
   R12        2.57032   0.00001   0.00009  -0.00002   0.00006   2.57039
   R13        5.12045   0.00002   0.00715   0.00096   0.00811   5.12856
   R14        1.97191  -0.00006  -0.00003  -0.00001  -0.00004   1.97187
   R15        2.93822   0.00000   0.00002   0.00002   0.00004   2.93826
   R16        2.07180   0.00000   0.00000   0.00000  -0.00001   2.07179
   R17        2.07054   0.00000   0.00000   0.00000   0.00000   2.07054
   R18        2.07630   0.00000   0.00000   0.00000  -0.00001   2.07629
   R19        2.84361  -0.00001   0.00000  -0.00001  -0.00002   2.84359
   R20        2.06934   0.00000   0.00000   0.00000   0.00000   2.06934
   R21        2.07833   0.00000   0.00000   0.00000   0.00000   2.07833
   R22        2.62182   0.00000   0.00000   0.00000   0.00000   2.62181
   R23        2.65494  -0.00001   0.00000   0.00000   0.00000   2.65493
   R24        2.65881   0.00001   0.00001   0.00002   0.00003   2.65884
   R25        2.04358   0.00000   0.00001   0.00000   0.00001   2.04359
   R26        2.58159  -0.00001   0.00001   0.00000   0.00001   2.58160
   R27        1.91293   0.00000   0.00000   0.00000   0.00001   1.91294
   R28        2.54139   0.00001   0.00001   0.00000   0.00001   2.54141
   R29        2.03391   0.00000   0.00000   0.00000   0.00000   2.03391
   R30        3.81163   0.00000  -0.00017  -0.00002  -0.00019   3.81144
   R31        2.93442   0.00000  -0.00004   0.00000  -0.00004   2.93437
   R32        2.07406   0.00000   0.00000   0.00000   0.00000   2.07406
   R33        2.07211   0.00000   0.00000   0.00000   0.00000   2.07211
   R34        2.07140   0.00000   0.00000   0.00000   0.00000   2.07139
   R35        2.83688  -0.00001   0.00000  -0.00001  -0.00001   2.83686
   R36        2.07043  -0.00001  -0.00001   0.00000  -0.00001   2.07042
   R37        2.07523   0.00001   0.00002   0.00000   0.00002   2.07525
   R38        2.61723   0.00002  -0.00004   0.00002  -0.00002   2.61721
   R39        2.65306  -0.00002   0.00006  -0.00003   0.00004   2.65310
   R40        2.64534   0.00000   0.00002  -0.00002   0.00000   2.64534
   R41        2.03590   0.00000   0.00000   0.00000   0.00000   2.03590
   R42        2.58899   0.00000  -0.00004   0.00001  -0.00003   2.58896
   R43        1.91458   0.00000   0.00000   0.00000   0.00000   1.91459
   R44        2.53724   0.00001   0.00000   0.00001   0.00001   2.53725
   R45        2.03752   0.00000   0.00000   0.00000   0.00000   2.03751
   R46        3.74371   0.00000   0.00008   0.00001   0.00009   3.74380
   R47        2.85032   0.00005   0.00020  -0.00009   0.00012   2.85043
   R48        1.85529   0.00001   0.00002  -0.00001   0.00002   1.85530
   R49        3.54994   0.00002   0.00046   0.00006   0.00053   3.55046
   R50        3.93380   0.00002  -0.00055  -0.00010  -0.00066   3.93314
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07509   0.00000  -0.00001   0.00000  -0.00001   2.07509
   R53        2.07162   0.00000   0.00000   0.00000   0.00000   2.07162
   R54        2.91449   0.00002   0.00003   0.00001   0.00004   2.91453
   R55        2.07516   0.00001   0.00003   0.00000   0.00003   2.07519
   R56        2.06947  -0.00001  -0.00002  -0.00001  -0.00003   2.06944
   R57        2.94635   0.00000  -0.00005  -0.00001  -0.00005   2.94630
   R58        2.07378   0.00000  -0.00001   0.00000  -0.00001   2.07377
   R59        2.06997   0.00000  -0.00001   0.00000  -0.00001   2.06996
   R60        2.86949   0.00001   0.00002   0.00001   0.00002   2.86952
   R61        2.43060  -0.00004   0.00007  -0.00002   0.00005   2.43064
   R62        2.55047   0.00000  -0.00007   0.00001  -0.00006   2.55041
   R63        1.92482   0.00000   0.00005   0.00000   0.00005   1.92487
   R64        1.91226   0.00000   0.00000   0.00000   0.00000   1.91226
    A1        1.94672   0.00001  -0.00003   0.00003   0.00001   1.94672
    A2        1.92943   0.00000  -0.00006  -0.00001  -0.00007   1.92936
    A3        1.92687  -0.00001   0.00000  -0.00001  -0.00001   1.92686
    A4        1.89352  -0.00001   0.00002  -0.00002   0.00001   1.89352
    A5        1.88402   0.00000   0.00003   0.00001   0.00004   1.88406
    A6        1.88135   0.00000   0.00005  -0.00001   0.00004   1.88139
    A7        1.96655   0.00001  -0.00004   0.00002  -0.00002   1.96653
    A8        1.91601   0.00000   0.00002  -0.00002   0.00000   1.91601
    A9        1.92114   0.00000  -0.00001   0.00002   0.00001   1.92115
   A10        1.89081   0.00000   0.00001  -0.00001   0.00000   1.89081
   A11        1.89674  -0.00001   0.00003  -0.00002   0.00001   1.89675
   A12        1.86980   0.00000   0.00000   0.00000   0.00000   1.86980
   A13        1.90991  -0.00002  -0.00006  -0.00006  -0.00012   1.90979
   A14        1.93331   0.00000  -0.00002  -0.00001  -0.00003   1.93328
   A15        1.91137   0.00000   0.00003  -0.00002   0.00001   1.91138
   A16        1.90933   0.00001   0.00000   0.00002   0.00003   1.90935
   A17        1.89828   0.00001   0.00004   0.00003   0.00007   1.89835
   A18        1.90127   0.00000   0.00002   0.00003   0.00005   1.90133
   A19        2.15643   0.00001   0.00009  -0.00003   0.00006   2.15650
   A20        1.99968  -0.00001  -0.00003  -0.00001  -0.00004   1.99964
   A21        2.12479   0.00000  -0.00007   0.00004  -0.00003   2.12476
   A22        1.71340  -0.00001  -0.00052  -0.00010  -0.00062   1.71277
   A23        1.94213   0.00002   0.00007   0.00009   0.00016   1.94230
   A24        1.93909   0.00000  -0.00001  -0.00001  -0.00002   1.93907
   A25        1.91898  -0.00001  -0.00002  -0.00001  -0.00003   1.91895
   A26        1.95536   0.00000  -0.00001  -0.00001  -0.00003   1.95533
   A27        1.88812   0.00000   0.00001   0.00001   0.00002   1.88813
   A28        1.88818   0.00000  -0.00001  -0.00001  -0.00002   1.88816
   A29        1.87158   0.00001   0.00005   0.00004   0.00009   1.87167
   A30        1.97800   0.00001   0.00006   0.00001   0.00007   1.97807
   A31        1.91368   0.00000   0.00002   0.00000   0.00002   1.91369
   A32        1.90764   0.00000  -0.00003   0.00000  -0.00003   1.90761
   A33        1.88376  -0.00001  -0.00002  -0.00001  -0.00003   1.88372
   A34        1.92075  -0.00001  -0.00004  -0.00001  -0.00005   1.92071
   A35        1.85595   0.00000   0.00001   0.00001   0.00002   1.85597
   A36        2.31309  -0.00002  -0.00006  -0.00004  -0.00010   2.31299
   A37        2.13459   0.00001   0.00006   0.00003   0.00008   2.13468
   A38        1.83502   0.00001   0.00001   0.00001   0.00002   1.83503
   A39        1.90293  -0.00001  -0.00001   0.00000  -0.00001   1.90292
   A40        2.25320  -0.00001   0.00005  -0.00005   0.00000   2.25320
   A41        2.12685   0.00001  -0.00004   0.00005   0.00001   2.12686
   A42        1.90478   0.00000   0.00000  -0.00001  -0.00001   1.90477
   A43        2.18660   0.00000   0.00000   0.00002   0.00003   2.18662
   A44        2.19176   0.00000   0.00000  -0.00001  -0.00001   2.19175
   A45        1.91038   0.00000  -0.00001   0.00002   0.00001   1.91039
   A46        2.16984  -0.00001  -0.00003  -0.00001  -0.00004   2.16980
   A47        2.20276   0.00000   0.00004  -0.00001   0.00003   2.20279
   A48        1.87153  -0.00001   0.00001  -0.00001  -0.00001   1.87152
   A49        2.20951   0.00001  -0.00020  -0.00018  -0.00038   2.20913
   A50        2.16148  -0.00001   0.00006   0.00011   0.00017   2.16165
   A51        1.94412   0.00000  -0.00001  -0.00001  -0.00002   1.94410
   A52        1.93191   0.00000   0.00003  -0.00001   0.00002   1.93193
   A53        1.92697   0.00000   0.00002   0.00000   0.00002   1.92700
   A54        1.89259   0.00000  -0.00004   0.00000  -0.00003   1.89256
   A55        1.88165   0.00000   0.00000   0.00000   0.00000   1.88166
   A56        1.88472   0.00000  -0.00001   0.00001   0.00000   1.88472
   A57        1.93603   0.00000   0.00000  -0.00002  -0.00002   1.93601
   A58        1.91095   0.00001   0.00004   0.00000   0.00004   1.91099
   A59        1.91876   0.00000   0.00001   0.00001   0.00002   1.91878
   A60        1.90619  -0.00001   0.00006  -0.00003   0.00003   1.90622
   A61        1.92965   0.00001  -0.00008   0.00004  -0.00004   1.92961
   A62        1.86065   0.00000  -0.00003   0.00001  -0.00003   1.86062
   A63        2.28857  -0.00001   0.00020  -0.00007   0.00013   2.28871
   A64        2.15359   0.00000  -0.00016   0.00004  -0.00012   2.15347
   A65        1.83344   0.00000  -0.00002   0.00001   0.00000   1.83343
   A66        1.90612   0.00000   0.00001   0.00001   0.00002   1.90614
   A67        2.26605   0.00000   0.00007  -0.00002   0.00005   2.26609
   A68        2.11096   0.00000  -0.00008   0.00001  -0.00007   2.11089
   A69        1.90389   0.00000   0.00001  -0.00002  -0.00002   1.90388
   A70        2.18839   0.00000  -0.00007   0.00001  -0.00006   2.18833
   A71        2.19061   0.00000   0.00007   0.00001   0.00008   2.19068
   A72        1.90496   0.00001   0.00000   0.00002   0.00002   1.90498
   A73        2.17352   0.00000   0.00002  -0.00001   0.00001   2.17353
   A74        2.20469  -0.00001  -0.00002  -0.00001  -0.00004   2.20466
   A75        1.87622  -0.00001   0.00000  -0.00002  -0.00002   1.87620
   A76        2.15298  -0.00002  -0.00016  -0.00006  -0.00022   2.15276
   A77        2.24619   0.00003   0.00014   0.00010   0.00024   2.24642
   A78        1.72287  -0.00002   0.00089   0.00007   0.00096   1.72383
   A79        2.24100   0.00003   0.00022   0.00008   0.00029   2.24130
   A80        2.00901  -0.00001  -0.00078  -0.00007  -0.00085   2.00815
   A81        1.80438   0.00002  -0.00241  -0.00012  -0.00253   1.80185
   A82        1.69292   0.00000  -0.00003   0.00005   0.00002   1.69294
   A83        1.84360  -0.00002   0.00020  -0.00020   0.00000   1.84360
   A84        2.04952   0.00001   0.00015   0.00045   0.00060   2.05011
   A85        2.59603   0.00002  -0.00012   0.00002  -0.00010   2.59593
   A86        1.60876   0.00001   0.00004  -0.00001   0.00004   1.60879
   A87        1.67737  -0.00001  -0.00021  -0.00004  -0.00025   1.67712
   A88        1.88113   0.00000   0.00001   0.00000   0.00001   1.88114
   A89        1.88113   0.00000   0.00001   0.00000   0.00001   1.88114
   A90        1.94679   0.00000   0.00001   0.00001   0.00001   1.94680
   A91        1.88186   0.00000   0.00001   0.00001   0.00002   1.88188
   A92        1.94641   0.00000   0.00003   0.00000   0.00003   1.94644
   A93        1.92391  -0.00001  -0.00006  -0.00002  -0.00008   1.92382
   A94        1.91147  -0.00001  -0.00006  -0.00002  -0.00008   1.91139
   A95        1.91164  -0.00001  -0.00010   0.00000  -0.00010   1.91154
   A96        1.99788   0.00002   0.00015   0.00003   0.00018   1.99806
   A97        1.86406   0.00001  -0.00002   0.00001  -0.00001   1.86406
   A98        1.88768  -0.00001   0.00000  -0.00001  -0.00001   1.88768
   A99        1.88629  -0.00001   0.00002  -0.00001   0.00001   1.88630
   A100       1.92469   0.00000   0.00007  -0.00001   0.00007   1.92476
   A101       1.92537   0.00001   0.00002   0.00001   0.00002   1.92540
   A102       1.88783  -0.00002  -0.00006  -0.00004  -0.00011   1.88772
   A103       1.89093   0.00000   0.00001   0.00001   0.00001   1.89094
   A104       1.93623   0.00001  -0.00006   0.00002  -0.00003   1.93620
   A105       1.89884   0.00001   0.00002   0.00001   0.00004   1.89888
   A106       2.09269   0.00001   0.00004  -0.00001   0.00003   2.09272
   A107       2.07815   0.00000   0.00003   0.00002   0.00005   2.07820
   A108       2.11022  -0.00001  -0.00009   0.00001  -0.00007   2.11015
   A109       2.31835   0.00003   0.00021   0.00017   0.00038   2.31873
   A110       2.08095   0.00000  -0.00008   0.00000  -0.00009   2.08087
   A111       2.11657   0.00001   0.00004   0.00002   0.00006   2.11663
   A112       2.06593   0.00000   0.00000   0.00000   0.00000   2.06593
   A113       3.01745  -0.00001   0.00126   0.00019   0.00144   3.01890
   A114       3.14725   0.00000   0.00000  -0.00036  -0.00036   3.14689
    D1        1.07483   0.00000   0.00016  -0.00008   0.00008   1.07491
    D2       -3.09941   0.00000   0.00016  -0.00009   0.00007  -3.09934
    D3       -1.04533   0.00000   0.00016  -0.00009   0.00008  -1.04525
    D4       -1.03356   0.00000   0.00020  -0.00008   0.00012  -1.03344
    D5        1.07539   0.00000   0.00020  -0.00009   0.00011   1.07549
    D6        3.12947   0.00000   0.00020  -0.00008   0.00011   3.12959
    D7       -3.11370   0.00000   0.00018  -0.00005   0.00012  -3.11357
    D8       -1.00475   0.00000   0.00017  -0.00006   0.00011  -1.00464
    D9        1.04933   0.00000   0.00017  -0.00006   0.00012   1.04945
   D10       -1.00597   0.00000   0.00038  -0.00012   0.00026  -1.00571
   D11        1.10050   0.00000   0.00033  -0.00013   0.00019   1.10069
   D12       -3.08528   0.00000   0.00035  -0.00011   0.00025  -3.08504
   D13       -3.12927   0.00000   0.00038  -0.00010   0.00027  -3.12899
   D14       -1.02280   0.00000   0.00032  -0.00012   0.00020  -1.02259
   D15        1.07461   0.00000   0.00035  -0.00010   0.00026   1.07487
   D16        1.12798   0.00000   0.00036  -0.00009   0.00027   1.12825
   D17       -3.04873   0.00000   0.00030  -0.00010   0.00020  -3.04853
   D18       -0.95133   0.00000   0.00033  -0.00008   0.00025  -0.95107
   D19       -1.14485   0.00000  -0.00032  -0.00032  -0.00063  -1.14549
   D20        1.92518   0.00000  -0.00036  -0.00030  -0.00066   1.92452
   D21        3.01733   0.00000  -0.00025  -0.00028  -0.00053   3.01680
   D22       -0.19582   0.00000  -0.00029  -0.00027  -0.00056  -0.19638
   D23        0.94253  -0.00001  -0.00030  -0.00036  -0.00065   0.94188
   D24       -2.27062  -0.00001  -0.00034  -0.00034  -0.00068  -2.27130
   D25       -3.03593   0.00000   0.00032  -0.00021   0.00011  -3.03582
   D26        0.18219   0.00000   0.00037  -0.00022   0.00014   0.18233
   D27       -3.03850   0.00000  -0.00012  -0.00010  -0.00022  -3.03872
   D28        0.03297   0.00000  -0.00015  -0.00009  -0.00024   0.03273
   D29       -0.71289   0.00000  -0.00094   0.00045  -0.00049  -0.71338
   D30       -0.61705   0.00001  -0.00179   0.00014  -0.00165  -0.61870
   D31        1.64324   0.00000  -0.00136   0.00022  -0.00115   1.64210
   D32       -1.01096   0.00000  -0.00017  -0.00014  -0.00030  -1.01126
   D33        1.09501   0.00000  -0.00015  -0.00014  -0.00029   1.09472
   D34        3.12306   0.00000  -0.00014  -0.00013  -0.00027   3.12278
   D35       -3.10060   0.00000  -0.00016  -0.00013  -0.00029  -3.10089
   D36       -0.99463   0.00000  -0.00013  -0.00014  -0.00028  -0.99491
   D37        1.03342   0.00000  -0.00013  -0.00013  -0.00026   1.03316
   D38        1.10324   0.00000  -0.00020  -0.00017  -0.00036   1.10287
   D39       -3.07398   0.00000  -0.00018  -0.00017  -0.00035  -3.07433
   D40       -1.04593   0.00000  -0.00017  -0.00016  -0.00033  -1.04626
   D41        2.14797   0.00000  -0.00074  -0.00091  -0.00165   2.14632
   D42       -0.95484   0.00000  -0.00084  -0.00080  -0.00164  -0.95648
   D43        0.02516   0.00000  -0.00079  -0.00091  -0.00169   0.02346
   D44       -3.07765  -0.00001  -0.00088  -0.00080  -0.00168  -3.07934
   D45       -1.99329   0.00000  -0.00076  -0.00091  -0.00167  -1.99496
   D46        1.18709   0.00000  -0.00086  -0.00080  -0.00166   1.18543
   D47       -3.09205   0.00000  -0.00005   0.00010   0.00005  -3.09200
   D48        0.07116   0.00000   0.00009   0.00021   0.00031   0.07147
   D49        0.01559   0.00000   0.00003   0.00001   0.00004   0.01563
   D50       -3.10439   0.00000   0.00018   0.00012   0.00030  -3.10409
   D51        3.10117   0.00000   0.00001  -0.00003  -0.00002   3.10115
   D52       -0.03051   0.00000  -0.00010  -0.00012  -0.00022  -0.03074
   D53       -0.01082   0.00000  -0.00006   0.00005  -0.00001  -0.01083
   D54        3.14068   0.00000  -0.00017  -0.00004  -0.00021   3.14047
   D55       -0.01492   0.00000   0.00000  -0.00006  -0.00006  -0.01498
   D56        2.83088  -0.00001  -0.00047  -0.00031  -0.00078   2.83009
   D57        3.10692   0.00000  -0.00013  -0.00017  -0.00030   3.10662
   D58       -0.33047  -0.00001  -0.00060  -0.00041  -0.00102  -0.33149
   D59        0.23495  -0.00001  -0.00054  -0.00842  -0.00897   0.22598
   D60        0.00182   0.00000   0.00006  -0.00009  -0.00003   0.00179
   D61       -3.11924   0.00000   0.00005  -0.00004   0.00001  -3.11923
   D62        3.13347   0.00000   0.00018   0.00000   0.00017   3.13364
   D63        0.01240   0.00000   0.00017   0.00005   0.00022   0.01262
   D64        0.00792   0.00000  -0.00004   0.00010   0.00006   0.00798
   D65       -2.84802   0.00000   0.00047   0.00040   0.00087  -2.84715
   D66        3.12850   0.00000  -0.00003   0.00004   0.00001   3.12851
   D67        0.27256   0.00000   0.00048   0.00034   0.00082   0.27338
   D68       -3.08860   0.00000   0.00063   0.00097   0.00159  -3.08700
   D69        0.43300  -0.00001   0.00063   0.00110   0.00172   0.43472
   D70       -1.41082   0.00001   0.00069   0.00107   0.00176  -1.40907
   D71       -0.28884   0.00000   0.00006   0.00065   0.00071  -0.28813
   D72       -3.05043  -0.00001   0.00006   0.00078   0.00083  -3.04960
   D73        1.38893   0.00001   0.00012   0.00075   0.00087   1.38980
   D74       -1.04955   0.00000  -0.00005  -0.00006  -0.00011  -1.04966
   D75        3.12866   0.00000  -0.00015  -0.00001  -0.00015   3.12850
   D76        1.09011   0.00000  -0.00014  -0.00002  -0.00016   1.08995
   D77        1.05761   0.00000  -0.00008  -0.00007  -0.00014   1.05746
   D78       -1.04737   0.00000  -0.00018  -0.00001  -0.00019  -1.04756
   D79       -3.08592   0.00000  -0.00017  -0.00002  -0.00019  -3.08611
   D80       -3.13960   0.00000  -0.00006  -0.00006  -0.00012  -3.13971
   D81        1.03861   0.00000  -0.00016   0.00000  -0.00016   1.03845
   D82       -0.99994   0.00000  -0.00015  -0.00002  -0.00016  -1.00010
   D83       -1.42325   0.00000  -0.00008   0.00013   0.00005  -1.42320
   D84        1.56565   0.00000   0.00016   0.00004   0.00019   1.56584
   D85        0.68455   0.00000   0.00001   0.00009   0.00010   0.68465
   D86       -2.60974   0.00000   0.00025   0.00000   0.00024  -2.60950
   D87        2.72660   0.00000  -0.00004   0.00010   0.00006   2.72667
   D88       -0.56769   0.00000   0.00020   0.00001   0.00021  -0.56748
   D89        2.99445   0.00001   0.00023   0.00009   0.00031   2.99476
   D90       -0.15850   0.00000   0.00031  -0.00009   0.00022  -0.15828
   D91       -0.01526   0.00001   0.00004   0.00016   0.00020  -0.01506
   D92        3.11498   0.00000   0.00012  -0.00002   0.00011   3.11509
   D93       -3.01343   0.00000  -0.00022   0.00001  -0.00021  -3.01363
   D94        0.15323   0.00000  -0.00019  -0.00001  -0.00020   0.15303
   D95        0.00924   0.00000  -0.00001  -0.00007  -0.00008   0.00916
   D96       -3.10729   0.00000   0.00001  -0.00009  -0.00007  -3.10737
   D97        0.01597  -0.00001  -0.00005  -0.00019  -0.00025   0.01572
   D98       -3.00210  -0.00001   0.00011  -0.00036  -0.00024  -3.00234
   D99       -3.11546   0.00000  -0.00013  -0.00003  -0.00017  -3.11562
   D100       0.14966   0.00000   0.00004  -0.00020  -0.00016   0.14950
   D101       0.00041   0.00000  -0.00002  -0.00005  -0.00007   0.00034
   D102      -3.13660   0.00001   0.00001   0.00013   0.00014  -3.13646
   D103       3.11691   0.00000  -0.00005  -0.00003  -0.00008   3.11683
   D104      -0.02011   0.00000  -0.00002   0.00014   0.00013  -0.01998
   D105      -0.00991   0.00000   0.00005   0.00015   0.00019  -0.00972
   D106       2.99944   0.00000  -0.00016   0.00030   0.00014   2.99958
   D107       3.12700   0.00000   0.00001  -0.00003  -0.00002   3.12698
   D108      -0.14684   0.00000  -0.00019   0.00013  -0.00007  -0.14690
   D109       1.54238   0.00000   0.00015   0.00006   0.00021   1.54259
   D110      -2.35849  -0.00001   0.00039  -0.00032   0.00007  -2.35842
   D111      -0.51668  -0.00001  -0.00001  -0.00039  -0.00040  -0.51709
   D112      -1.44808   0.00000   0.00037  -0.00012   0.00025  -1.44783
   D113       0.93424  -0.00001   0.00062  -0.00051   0.00011   0.93435
   D114       2.77604  -0.00001   0.00021  -0.00058  -0.00036   2.77568
   D115       0.53234  -0.00001   0.00026  -0.00018   0.00008   0.53242
   D116      -1.91072  -0.00002  -0.00022  -0.00029  -0.00051  -1.91124
   D117      -1.33864   0.00001   0.00133  -0.00043   0.00090  -1.33774
   D118       2.59176   0.00002   0.00113  -0.00009   0.00104   2.59280
   D119       0.76850   0.00001   0.00147  -0.00003   0.00144   0.76994
   D120       0.85689   0.00000   0.00208  -0.00032   0.00176   0.85865
   D121      -1.49590   0.00001   0.00188   0.00003   0.00191  -1.49399
   D122       2.96403   0.00000   0.00222   0.00009   0.00231   2.96634
   D123       1.95728   0.00000   0.00017  -0.00004   0.00013   1.95742
   D124      -2.59740   0.00001   0.00018   0.00007   0.00025  -2.59714
   D125       0.01735   0.00002   0.00001   0.00008   0.00010   0.01744
   D126       3.10115   0.00000   0.00011  -0.00003   0.00008   3.10123
   D127       1.06229   0.00000   0.00022  -0.00003   0.00019   1.06248
   D128      -1.05903   0.00000   0.00017  -0.00003   0.00013  -1.05890
   D129      -1.07769   0.00000   0.00014  -0.00002   0.00012  -1.07757
   D130      -3.11655   0.00000   0.00025  -0.00002   0.00024  -3.11632
   D131       1.04531   0.00000   0.00020  -0.00002   0.00018   1.04549
   D132       1.01207   0.00000   0.00013  -0.00002   0.00011   1.01218
   D133      -1.02679   0.00000   0.00025  -0.00002   0.00022  -1.02657
   D134       3.13507   0.00000   0.00019  -0.00003   0.00016   3.13524
   D135       1.00120   0.00000  -0.00069   0.00027  -0.00043   1.00077
   D136      -1.08687   0.00000  -0.00076   0.00026  -0.00050  -1.08737
   D137       3.12137   0.00000  -0.00076   0.00026  -0.00049   3.12088
   D138       3.13718   0.00000  -0.00067   0.00025  -0.00042   3.13677
   D139       1.04911   0.00000  -0.00073   0.00024  -0.00049   1.04862
   D140      -1.02583   0.00000  -0.00073   0.00025  -0.00048  -1.02631
   D141      -1.13396   0.00000  -0.00068   0.00025  -0.00042  -1.13439
   D142       3.06115   0.00000  -0.00074   0.00024  -0.00050   3.06065
   D143       0.98621   0.00000  -0.00074   0.00025  -0.00049   0.98572
   D144       1.34977   0.00001   0.00016   0.00031   0.00047   1.35024
   D145      -1.72245   0.00001   0.00042   0.00001   0.00043  -1.72202
   D146      -2.82039   0.00000   0.00018   0.00029   0.00046  -2.81992
   D147       0.39058   0.00000   0.00044  -0.00002   0.00042   0.39100
   D148      -0.74191   0.00001   0.00016   0.00032   0.00048  -0.74143
   D149       2.46905   0.00001   0.00043   0.00001   0.00044   2.46949
   D150      -2.47682   0.00002  -0.00076  -0.00029  -0.00105  -2.47787
   D151       0.59410   0.00002  -0.00102   0.00002  -0.00100   0.59310
   D152       2.92471   0.00000  -0.00031   0.00017  -0.00015   2.92456
   D153      -0.00127   0.00000  -0.00010   0.00007  -0.00003  -0.00130
   D154      -0.14680   0.00000  -0.00005  -0.00014  -0.00019  -0.14699
   D155      -3.07277   0.00000   0.00016  -0.00024  -0.00007  -3.07284
         Item               Value     Threshold  Converged?
 Maximum Force            0.000059     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.007574     0.001800     NO 
 RMS     Displacement     0.001791     0.001200     NO 
 Predicted change in Energy=-1.934429D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.246987    0.276682    1.306235
      2          6           0       -5.230180    0.658780    0.178700
      3          6           0       -5.141351   -0.297688   -1.043460
      4          6           0       -3.726402   -0.300255   -1.578419
      5          8           0       -3.178221    0.705141   -2.100584
      6          8           0       -3.046615   -1.460554   -1.374176
      7          6           0       -1.471840    4.618330    1.953110
      8          6           0       -1.470001    4.351047    0.421396
      9          6           0       -0.507550    3.271542    0.005866
     10          6           0       -0.676464    2.078531   -0.681945
     11          7           0        0.857363    3.314680    0.335991
     12          6           0        1.466184    2.182951   -0.127499
     13          7           0        0.558368    1.407181   -0.746115
     14          6           0        5.914044    0.897410    1.910038
     15          6           0        5.882226   -0.493717    1.220872
     16          6           0        4.792333   -0.556786    0.190450
     17          6           0        3.432997   -0.790789    0.315272
     18          7           0        4.978342   -0.197011   -1.153819
     19          6           0        3.766271   -0.208151   -1.792342
     20          7           0        2.810541   -0.558813   -0.916932
     21          1           0       -3.206179    0.330548    0.967812
     22          1           0       -4.445029   -0.741372    1.660621
     23          1           0       -4.360779    0.957464    2.160367
     24          1           0       -6.259351    0.637122    0.560081
     25          1           0       -5.033017    1.683661   -0.161915
     26          1           0       -5.424745   -1.315854   -0.760666
     27          1           0       -5.816380    0.053274   -1.833047
     28          1           0       -1.716782    3.707723    2.512369
     29          1           0       -2.218698    5.381559    2.198487
     30          1           0       -0.499929    4.987790    2.308201
     31          1           0       -2.472585    4.051268    0.098765
     32          1           0       -1.240471    5.285956   -0.110430
     33          1           0       -1.569848    1.675291   -1.138821
     34          1           0        1.312630    4.062297    0.844437
     35          1           0        2.509201    1.955421    0.009489
     36          1           0        6.096557    1.699814    1.183783
     37          1           0        4.963931    1.099612    2.418706
     38          1           0        6.713575    0.934779    2.658946
     39          1           0        5.711902   -1.270989    1.974014
     40          1           0        6.857677   -0.707724    0.764053
     41          1           0        2.863513   -1.110337    1.172162
     42          1           0        5.869766    0.013723   -1.586759
     43          1           0        3.622504    0.025842   -2.834986
     44          8           0       -0.654231   -1.076867   -2.160002
     45          1           0       -2.050437   -1.373442   -1.672276
     46          1           0       -0.880476   -0.488891   -2.912993
     47         29           0        0.844218   -0.546351   -1.158409
     48          6           0       -2.501488   -2.061824    3.747999
     49          1           0       -3.054403   -3.004191    3.857226
     50          1           0       -1.745673   -2.022328    4.543600
     51          1           0       -3.206501   -1.238873    3.913771
     52          6           0       -1.859331   -1.940610    2.350986
     53          1           0       -1.351260   -0.970992    2.263678
     54          1           0       -2.642318   -1.957783    1.585554
     55          6           0       -0.828866   -3.061115    2.014172
     56          1           0       -1.300468   -4.048631    2.095837
     57          1           0        0.015284   -3.023529    2.711203
     58          6           0       -0.312187   -2.821308    0.606575
     59          8           0        0.565423   -1.905565    0.392960
     60          7           0       -0.844728   -3.523028   -0.415903
     61          1           0       -0.644337   -3.237251   -1.372833
     62          1           0       -1.577680   -4.203245   -0.260728
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846257      0.1019510      0.0873854
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.5655641051 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19997 LenP2D=   75319.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.64D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000362   -0.000023    0.000009 Ang=  -0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97489491     A.U. after   15 cycles
            NFock= 15  Conv=0.45D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19997 LenP2D=   75319.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000013051    0.000001031    0.000029971
      3        6          -0.000007576   -0.000022297   -0.000033158
      4        6           0.000012039   -0.000009117    0.000005173
      5        8          -0.000023548    0.000032157   -0.000022183
      6        8           0.000057218    0.000030696   -0.000026704
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000004752   -0.000008057    0.000000352
      9        6           0.000004223   -0.000000016    0.000012621
     10        6           0.000005325    0.000014871   -0.000036454
     11        7          -0.000006966   -0.000000789   -0.000016943
     12        6          -0.000000701    0.000000782    0.000022691
     13        7          -0.000008760    0.000005843   -0.000029031
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000005521   -0.000008114   -0.000002466
     16        6           0.000036908    0.000004874   -0.000034225
     17        6          -0.000020755   -0.000001894    0.000015201
     18        7          -0.000008654   -0.000009933    0.000028629
     19        6           0.000000776   -0.000013225   -0.000007066
     20        7          -0.000004285    0.000053422   -0.000021276
     21        1          -0.000002885   -0.000007206    0.000004473
     22        1           0.000000074   -0.000008934    0.000005673
     23        1          -0.000004920    0.000000098    0.000002816
     24        1          -0.000000355   -0.000001550    0.000000470
     25        1          -0.000001311    0.000000145   -0.000006044
     26        1           0.000000040    0.000001917    0.000002458
     27        1           0.000003447    0.000009481    0.000010516
     28        1           0.000000721    0.000001791   -0.000000523
     29        1          -0.000001294    0.000000914   -0.000002231
     30        1           0.000001473   -0.000001569   -0.000001044
     31        1           0.000000960    0.000000447   -0.000001868
     32        1           0.000002312    0.000002199   -0.000000485
     33        1          -0.000020087   -0.000015998    0.000053202
     34        1           0.000003289   -0.000000953    0.000000161
     35        1          -0.000000970    0.000002831   -0.000002270
     36        1           0.000002055   -0.000000646   -0.000000467
     37        1          -0.000000945   -0.000004350    0.000000331
     38        1          -0.000000689    0.000001213   -0.000001776
     39        1          -0.000009677    0.000003321   -0.000002604
     40        1           0.000003809   -0.000001341    0.000006346
     41        1           0.000005338   -0.000007082    0.000000804
     42        1          -0.000001214    0.000004536   -0.000001787
     43        1           0.000000408   -0.000005572   -0.000000970
     44        8           0.000066411    0.000033633   -0.000009519
     45        1          -0.000099223   -0.000012567    0.000032182
     46        1          -0.000009219   -0.000022491    0.000013285
     47       29           0.000020143   -0.000041904    0.000017017
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000263   -0.000000366   -0.000002204
     50        1          -0.000000688   -0.000001328   -0.000000507
     51        1           0.000001375    0.000001065   -0.000000986
     52        6          -0.000019492    0.000001703   -0.000010014
     53        1           0.000004036    0.000002118   -0.000000845
     54        1           0.000006387   -0.000009343    0.000007520
     55        6           0.000015518   -0.000004526   -0.000000437
     56        1          -0.000007452    0.000005831    0.000001634
     57        1          -0.000001156   -0.000001638   -0.000001421
     58        6           0.000046737    0.000042175    0.000000837
     59        8          -0.000033993   -0.000066252    0.000017186
     60        7          -0.000006097   -0.000007744   -0.000012929
     61        1          -0.000001995    0.000001759    0.000006670
     62        1           0.000003603   -0.000000867   -0.000001445
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000099223 RMS     0.000017500

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000062816 RMS     0.000008630
 Search for a local minimum.
 Step number  29 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26   27   28   29
 DE= -4.68D-07 DEPred=-1.93D-07 R= 2.42D+00
 Trust test= 2.42D+00 RLast= 1.49D-02 DXMaxT set to 5.65D-01
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00026   0.00045   0.00112   0.00191   0.00229
     Eigenvalues ---    0.00231   0.00232   0.00244   0.00330   0.00429
     Eigenvalues ---    0.00555   0.00638   0.00797   0.01456   0.01531
     Eigenvalues ---    0.01587   0.01778   0.01872   0.01884   0.01993
     Eigenvalues ---    0.02014   0.02074   0.02202   0.02263   0.02283
     Eigenvalues ---    0.02377   0.02412   0.02556   0.02914   0.02972
     Eigenvalues ---    0.03278   0.03336   0.03419   0.03591   0.03832
     Eigenvalues ---    0.04002   0.04079   0.04331   0.04428   0.04487
     Eigenvalues ---    0.04645   0.04716   0.04837   0.05031   0.05131
     Eigenvalues ---    0.05315   0.05337   0.05374   0.05380   0.05403
     Eigenvalues ---    0.05424   0.05489   0.05520   0.05534   0.05553
     Eigenvalues ---    0.05608   0.05881   0.06278   0.08280   0.08508
     Eigenvalues ---    0.08575   0.08677   0.08986   0.09146   0.09531
     Eigenvalues ---    0.09717   0.10881   0.11804   0.12041   0.12296
     Eigenvalues ---    0.12417   0.12468   0.12664   0.12897   0.13173
     Eigenvalues ---    0.13447   0.14777   0.15698   0.15944   0.15965
     Eigenvalues ---    0.15983   0.15988   0.15996   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16006
     Eigenvalues ---    0.16007   0.16012   0.16020   0.16031   0.16059
     Eigenvalues ---    0.16093   0.16199   0.16431   0.17427   0.18697
     Eigenvalues ---    0.19958   0.20601   0.21540   0.22030   0.22153
     Eigenvalues ---    0.22484   0.22821   0.23067   0.23149   0.23293
     Eigenvalues ---    0.23879   0.24046   0.24858   0.25021   0.25555
     Eigenvalues ---    0.26996   0.27211   0.27364   0.27611   0.28279
     Eigenvalues ---    0.28346   0.29203   0.30259   0.30826   0.31707
     Eigenvalues ---    0.32023   0.33729   0.33840   0.33884   0.33889
     Eigenvalues ---    0.33891   0.33909   0.33933   0.33935   0.33965
     Eigenvalues ---    0.33994   0.34036   0.34048   0.34081   0.34097
     Eigenvalues ---    0.34113   0.34123   0.34131   0.34148   0.34182
     Eigenvalues ---    0.34244   0.34293   0.34349   0.34512   0.35298
     Eigenvalues ---    0.35967   0.36210   0.36357   0.36483   0.39109
     Eigenvalues ---    0.40032   0.41415   0.42570   0.42796   0.44815
     Eigenvalues ---    0.45233   0.45451   0.45582   0.45658   0.45947
     Eigenvalues ---    0.48477   0.49734   0.50134   0.50455   0.54318
     Eigenvalues ---    0.54484   0.55951   0.72818   0.757651000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-5.17963765D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52812   -0.12732   -0.66259    0.11187    0.14992
 Iteration  1 RMS(Cart)=  0.00155156 RMS(Int)=  0.00000398
 Iteration  2 RMS(Cart)=  0.00001125 RMS(Int)=  0.00000067
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000067
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00000   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668  -0.00002   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00002   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00000   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836  -0.00001   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00000   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00001   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00000   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00001   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068  -0.00001   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882  -0.00001   0.00000   0.00000   0.00000   6.94882
    R1        2.91778  -0.00001   0.00000  -0.00001  -0.00002   2.91776
    R2        2.07071   0.00000  -0.00003  -0.00001  -0.00003   2.07067
    R3        2.07117   0.00001   0.00001   0.00000   0.00002   2.07118
    R4        2.07522   0.00000   0.00000   0.00000   0.00000   2.07522
    R5        2.93753   0.00001   0.00007   0.00002   0.00009   2.93763
    R6        2.07450   0.00000   0.00000   0.00000   0.00000   2.07450
    R7        2.07463   0.00000   0.00001   0.00000   0.00001   2.07464
    R8        2.85859   0.00000  -0.00005   0.00001  -0.00004   2.85855
    R9        2.06746   0.00000  -0.00001   0.00000  -0.00001   2.06745
   R10        2.07206  -0.00001  -0.00002  -0.00001  -0.00003   2.07203
   R11        2.37834   0.00000  -0.00006   0.00001  -0.00005   2.37828
   R12        2.57039  -0.00001   0.00007  -0.00002   0.00005   2.57044
   R13        5.12856   0.00002   0.00526   0.00067   0.00594   5.13450
   R14        1.97187  -0.00006  -0.00013  -0.00003  -0.00016   1.97171
   R15        2.93826   0.00000   0.00001   0.00001   0.00003   2.93829
   R16        2.07179   0.00000  -0.00001   0.00000  -0.00001   2.07178
   R17        2.07054   0.00000   0.00000   0.00000   0.00000   2.07055
   R18        2.07629   0.00000   0.00000   0.00000  -0.00001   2.07629
   R19        2.84359   0.00000  -0.00001  -0.00001  -0.00002   2.84357
   R20        2.06934   0.00000   0.00000   0.00000   0.00000   2.06934
   R21        2.07833   0.00000   0.00001   0.00000   0.00001   2.07834
   R22        2.62181   0.00000   0.00000   0.00000  -0.00001   2.62181
   R23        2.65493  -0.00001  -0.00001   0.00000  -0.00002   2.65492
   R24        2.65884   0.00001   0.00003   0.00002   0.00004   2.65888
   R25        2.04359   0.00000   0.00000   0.00000   0.00000   2.04359
   R26        2.58160  -0.00001   0.00001   0.00000   0.00001   2.58161
   R27        1.91294   0.00000   0.00001   0.00000   0.00001   1.91294
   R28        2.54141   0.00001   0.00001   0.00000   0.00001   2.54142
   R29        2.03391   0.00000   0.00000   0.00000   0.00000   2.03391
   R30        3.81144   0.00001  -0.00010   0.00000  -0.00010   3.81134
   R31        2.93437   0.00001  -0.00003   0.00001  -0.00002   2.93435
   R32        2.07406   0.00000   0.00000   0.00000   0.00000   2.07407
   R33        2.07211   0.00000   0.00000   0.00000   0.00000   2.07211
   R34        2.07139   0.00000  -0.00001   0.00000  -0.00001   2.07139
   R35        2.83686  -0.00001  -0.00001   0.00000  -0.00001   2.83685
   R36        2.07042   0.00000  -0.00001   0.00000  -0.00001   2.07041
   R37        2.07525   0.00000   0.00002   0.00000   0.00001   2.07526
   R38        2.61721   0.00001  -0.00001   0.00000  -0.00001   2.61720
   R39        2.65310  -0.00002   0.00002  -0.00003   0.00000   2.65309
   R40        2.64534   0.00000   0.00001   0.00000   0.00000   2.64535
   R41        2.03590   0.00000   0.00000   0.00000   0.00000   2.03589
   R42        2.58896   0.00001  -0.00002   0.00001  -0.00001   2.58895
   R43        1.91459   0.00000   0.00000   0.00000   0.00000   1.91459
   R44        2.53725   0.00000   0.00001   0.00000   0.00001   2.53726
   R45        2.03751   0.00000   0.00000   0.00000   0.00000   2.03751
   R46        3.74380   0.00000   0.00004   0.00000   0.00004   3.74384
   R47        2.85043   0.00004   0.00050   0.00001   0.00052   2.85095
   R48        1.85530  -0.00001   0.00002  -0.00002   0.00001   1.85531
   R49        3.55046  -0.00001   0.00035  -0.00001   0.00034   3.55080
   R50        3.93314   0.00003  -0.00033  -0.00009  -0.00042   3.93272
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07509   0.00000  -0.00001   0.00000  -0.00001   2.07508
   R53        2.07162   0.00000   0.00000   0.00000   0.00000   2.07162
   R54        2.91453   0.00001   0.00005  -0.00001   0.00004   2.91457
   R55        2.07519   0.00000   0.00003   0.00000   0.00003   2.07522
   R56        2.06944  -0.00001  -0.00002  -0.00001  -0.00003   2.06941
   R57        2.94630   0.00001  -0.00003   0.00001  -0.00002   2.94628
   R58        2.07377   0.00000  -0.00001   0.00000  -0.00001   2.07376
   R59        2.06996   0.00000  -0.00001   0.00000  -0.00001   2.06995
   R60        2.86952   0.00001   0.00002   0.00000   0.00003   2.86954
   R61        2.43064  -0.00005   0.00001  -0.00002  -0.00001   2.43063
   R62        2.55041   0.00001  -0.00003   0.00000  -0.00003   2.55038
   R63        1.92487  -0.00001   0.00002   0.00000   0.00003   1.92490
   R64        1.91226   0.00000   0.00000   0.00000   0.00000   1.91226
    A1        1.94672   0.00001   0.00003   0.00002   0.00004   1.94677
    A2        1.92936   0.00000  -0.00005  -0.00001  -0.00005   1.92931
    A3        1.92686   0.00000  -0.00002   0.00000  -0.00003   1.92684
    A4        1.89352  -0.00001  -0.00003  -0.00001  -0.00004   1.89348
    A5        1.88406   0.00000   0.00004   0.00001   0.00005   1.88411
    A6        1.88139   0.00000   0.00003   0.00000   0.00002   1.88141
    A7        1.96653   0.00001   0.00003   0.00001   0.00004   1.96658
    A8        1.91601   0.00000   0.00000   0.00000   0.00000   1.91601
    A9        1.92115   0.00000   0.00001   0.00001   0.00002   1.92117
   A10        1.89081   0.00000  -0.00002   0.00001  -0.00001   1.89079
   A11        1.89675  -0.00001  -0.00001  -0.00003  -0.00004   1.89671
   A12        1.86980   0.00000  -0.00001   0.00000  -0.00001   1.86979
   A13        1.90979  -0.00001  -0.00010  -0.00003  -0.00013   1.90966
   A14        1.93328   0.00000  -0.00003   0.00000  -0.00004   1.93324
   A15        1.91138   0.00000  -0.00002  -0.00003  -0.00006   1.91132
   A16        1.90935   0.00001   0.00003   0.00002   0.00005   1.90940
   A17        1.89835   0.00001   0.00006   0.00002   0.00008   1.89843
   A18        1.90133   0.00000   0.00007   0.00003   0.00011   1.90143
   A19        2.15650   0.00000   0.00007  -0.00003   0.00005   2.15654
   A20        1.99964  -0.00001  -0.00005  -0.00002  -0.00007   1.99957
   A21        2.12476   0.00001  -0.00003   0.00004   0.00001   2.12477
   A22        1.71277  -0.00003  -0.00036  -0.00016  -0.00052   1.71225
   A23        1.94230   0.00003   0.00015   0.00012   0.00027   1.94257
   A24        1.93907   0.00000  -0.00001  -0.00001  -0.00002   1.93905
   A25        1.91895   0.00000  -0.00002  -0.00001  -0.00003   1.91892
   A26        1.95533   0.00000  -0.00002  -0.00001  -0.00003   1.95530
   A27        1.88813   0.00000   0.00001   0.00001   0.00002   1.88815
   A28        1.88816   0.00000  -0.00001  -0.00001  -0.00002   1.88814
   A29        1.87167   0.00000   0.00006   0.00003   0.00008   1.87175
   A30        1.97807   0.00000   0.00008  -0.00001   0.00007   1.97814
   A31        1.91369   0.00000   0.00002   0.00000   0.00002   1.91371
   A32        1.90761   0.00000  -0.00003   0.00000  -0.00004   1.90758
   A33        1.88372   0.00000  -0.00003   0.00001  -0.00002   1.88370
   A34        1.92071   0.00000  -0.00005   0.00000  -0.00005   1.92066
   A35        1.85597   0.00000   0.00001   0.00001   0.00001   1.85598
   A36        2.31299   0.00000  -0.00009  -0.00001  -0.00010   2.31289
   A37        2.13468   0.00000   0.00008   0.00001   0.00009   2.13477
   A38        1.83503   0.00000   0.00001   0.00000   0.00001   1.83504
   A39        1.90292   0.00000   0.00000   0.00001   0.00000   1.90293
   A40        2.25320  -0.00001  -0.00002  -0.00005  -0.00007   2.25313
   A41        2.12686   0.00002   0.00002   0.00004   0.00006   2.12692
   A42        1.90477   0.00000   0.00000   0.00000   0.00000   1.90477
   A43        2.18662   0.00000   0.00002   0.00001   0.00003   2.18665
   A44        2.19175  -0.00001  -0.00002  -0.00001  -0.00003   2.19172
   A45        1.91039   0.00000   0.00001   0.00001   0.00001   1.91040
   A46        2.16980   0.00000  -0.00004   0.00001  -0.00003   2.16977
   A47        2.20279   0.00000   0.00003  -0.00001   0.00002   2.20281
   A48        1.87152  -0.00001  -0.00001  -0.00001  -0.00002   1.87149
   A49        2.20913   0.00002  -0.00016  -0.00017  -0.00033   2.20880
   A50        2.16165  -0.00001   0.00007   0.00007   0.00013   2.16179
   A51        1.94410   0.00000  -0.00002   0.00000  -0.00002   1.94409
   A52        1.93193  -0.00001   0.00001  -0.00001   0.00000   1.93193
   A53        1.92700   0.00000   0.00002   0.00000   0.00003   1.92703
   A54        1.89256   0.00000  -0.00002   0.00001  -0.00001   1.89254
   A55        1.88166   0.00000   0.00000   0.00000   0.00000   1.88166
   A56        1.88472   0.00000  -0.00001   0.00001   0.00000   1.88472
   A57        1.93601   0.00000  -0.00001  -0.00002  -0.00002   1.93599
   A58        1.91099   0.00000   0.00003  -0.00001   0.00002   1.91100
   A59        1.91878   0.00000   0.00001   0.00000   0.00002   1.91880
   A60        1.90622  -0.00001   0.00000  -0.00003  -0.00003   1.90619
   A61        1.92961   0.00001  -0.00002   0.00004   0.00003   1.92964
   A62        1.86062   0.00000  -0.00002   0.00001  -0.00001   1.86061
   A63        2.28871  -0.00002   0.00009  -0.00008   0.00002   2.28872
   A64        2.15347   0.00002  -0.00006   0.00007   0.00001   2.15348
   A65        1.83343   0.00000   0.00000   0.00000  -0.00001   1.83343
   A66        1.90614   0.00000   0.00001   0.00000   0.00001   1.90615
   A67        2.26609   0.00000   0.00005  -0.00003   0.00001   2.26610
   A68        2.11089   0.00001  -0.00005   0.00003  -0.00002   2.11087
   A69        1.90388   0.00000   0.00000   0.00001   0.00001   1.90389
   A70        2.18833   0.00000  -0.00006   0.00001  -0.00004   2.18828
   A71        2.19068   0.00000   0.00006  -0.00002   0.00004   2.19072
   A72        1.90498   0.00000   0.00001  -0.00002   0.00000   1.90498
   A73        2.17353   0.00000   0.00001   0.00001   0.00002   2.17355
   A74        2.20466   0.00000  -0.00003   0.00001  -0.00002   2.20464
   A75        1.87620   0.00000  -0.00002   0.00001  -0.00001   1.87619
   A76        2.15276  -0.00001  -0.00022  -0.00003  -0.00025   2.15251
   A77        2.24642   0.00001   0.00024   0.00005   0.00029   2.24671
   A78        1.72383  -0.00002   0.00053   0.00002   0.00055   1.72438
   A79        2.24130   0.00002   0.00021   0.00010   0.00031   2.24160
   A80        2.00815   0.00001  -0.00063  -0.00005  -0.00067   2.00748
   A81        1.80185   0.00003  -0.00135  -0.00010  -0.00146   1.80039
   A82        1.69294   0.00001   0.00003   0.00007   0.00010   1.69304
   A83        1.84360  -0.00003  -0.00006  -0.00026  -0.00032   1.84328
   A84        2.05011   0.00001   0.00022   0.00049   0.00071   2.05083
   A85        2.59593   0.00001   0.00005   0.00004   0.00009   2.59602
   A86        1.60879   0.00000   0.00007  -0.00002   0.00005   1.60885
   A87        1.67712   0.00000  -0.00019  -0.00002  -0.00021   1.67691
   A88        1.88114   0.00000   0.00001   0.00000   0.00001   1.88115
   A89        1.88114   0.00000   0.00001   0.00000   0.00001   1.88115
   A90        1.94680   0.00000   0.00001   0.00000   0.00001   1.94681
   A91        1.88188   0.00000   0.00002   0.00000   0.00002   1.88190
   A92        1.94644   0.00000   0.00002   0.00000   0.00002   1.94646
   A93        1.92382   0.00000  -0.00006  -0.00001  -0.00007   1.92375
   A94        1.91139   0.00000  -0.00008  -0.00001  -0.00009   1.91129
   A95        1.91154   0.00000  -0.00007  -0.00001  -0.00007   1.91147
   A96        1.99806   0.00002   0.00012   0.00004   0.00016   1.99822
   A97        1.86406   0.00001  -0.00001   0.00001   0.00001   1.86406
   A98        1.88768  -0.00001  -0.00001  -0.00001  -0.00002   1.88766
   A99        1.88630  -0.00001   0.00004  -0.00003   0.00001   1.88631
   A100       1.92476  -0.00001   0.00004  -0.00002   0.00002   1.92477
   A101       1.92540   0.00001   0.00001   0.00002   0.00003   1.92543
   A102       1.88772  -0.00001  -0.00007  -0.00003  -0.00010   1.88762
   A103       1.89094   0.00000   0.00003   0.00001   0.00004   1.89098
   A104       1.93620   0.00001  -0.00002   0.00002   0.00000   1.93620
   A105       1.89888   0.00000   0.00001   0.00000   0.00001   1.89889
   A106       2.09272   0.00000   0.00006  -0.00002   0.00004   2.09275
   A107       2.07820   0.00000   0.00001   0.00002   0.00003   2.07822
   A108       2.11015   0.00000  -0.00008  -0.00001  -0.00008   2.11006
   A109       2.31873   0.00000   0.00026   0.00004   0.00031   2.31904
   A110       2.08087   0.00000  -0.00006  -0.00002  -0.00008   2.08079
   A111       2.11663   0.00000   0.00006   0.00000   0.00006   2.11669
   A112       2.06593   0.00000  -0.00001   0.00001   0.00000   2.06593
   A113       3.01890  -0.00001   0.00098  -0.00001   0.00097   3.01987
   A114       3.14689   0.00001  -0.00013   0.00024   0.00010   3.14699
    D1        1.07491   0.00000   0.00003  -0.00003   0.00000   1.07491
    D2       -3.09934   0.00000   0.00002  -0.00002   0.00001  -3.09933
    D3       -1.04525   0.00000   0.00002  -0.00001   0.00001  -1.04524
    D4       -1.03344   0.00000   0.00008  -0.00002   0.00006  -1.03338
    D5        1.07549   0.00000   0.00007   0.00000   0.00007   1.07556
    D6        3.12959   0.00000   0.00006   0.00000   0.00007   3.12965
    D7       -3.11357   0.00000   0.00009  -0.00001   0.00008  -3.11350
    D8       -1.00464   0.00000   0.00008   0.00001   0.00009  -1.00455
    D9        1.04945   0.00000   0.00008   0.00001   0.00009   1.04954
   D10       -1.00571   0.00000   0.00026   0.00023   0.00048  -1.00523
   D11        1.10069   0.00000   0.00021   0.00023   0.00043   1.10112
   D12       -3.08504   0.00000   0.00026   0.00024   0.00050  -3.08453
   D13       -3.12899   0.00000   0.00026   0.00021   0.00046  -3.12853
   D14       -1.02259   0.00000   0.00021   0.00021   0.00041  -1.02218
   D15        1.07487   0.00000   0.00026   0.00023   0.00049   1.07535
   D16        1.12825   0.00000   0.00028   0.00022   0.00051   1.12876
   D17       -3.04853   0.00000   0.00023   0.00022   0.00046  -3.04807
   D18       -0.95107   0.00000   0.00029   0.00024   0.00053  -0.95054
   D19       -1.14549   0.00000  -0.00074  -0.00006  -0.00080  -1.14629
   D20        1.92452   0.00000  -0.00083  -0.00017  -0.00100   1.92353
   D21        3.01680   0.00000  -0.00066  -0.00005  -0.00070   3.01609
   D22       -0.19638   0.00000  -0.00074  -0.00016  -0.00090  -0.19727
   D23        0.94188  -0.00001  -0.00080  -0.00011  -0.00091   0.94097
   D24       -2.27130  -0.00001  -0.00088  -0.00022  -0.00110  -2.27240
   D25       -3.03582   0.00000  -0.00003  -0.00010  -0.00013  -3.03595
   D26        0.18233   0.00000   0.00006   0.00002   0.00008   0.18241
   D27       -3.03872   0.00000  -0.00012   0.00029   0.00017  -3.03856
   D28        0.03273   0.00000  -0.00020   0.00018  -0.00002   0.03271
   D29       -0.71338  -0.00001   0.00001  -0.00020  -0.00019  -0.71357
   D30       -0.61870   0.00000  -0.00062  -0.00025  -0.00087  -0.61957
   D31        1.64210   0.00000  -0.00047  -0.00020  -0.00067   1.64143
   D32       -1.01126   0.00000  -0.00022  -0.00010  -0.00032  -1.01159
   D33        1.09472   0.00000  -0.00019  -0.00010  -0.00029   1.09443
   D34        3.12278   0.00000  -0.00019  -0.00009  -0.00028   3.12250
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   D36       -0.99491   0.00000  -0.00019  -0.00009  -0.00028  -0.99519
   D37        1.03316   0.00000  -0.00018  -0.00009  -0.00027   1.03289
   D38        1.10287   0.00000  -0.00026  -0.00012  -0.00038   1.10249
   D39       -3.07433   0.00000  -0.00023  -0.00012  -0.00035  -3.07468
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   D41        2.14632   0.00000  -0.00074  -0.00072  -0.00146   2.14486
   D42       -0.95648   0.00000  -0.00088  -0.00065  -0.00153  -0.95801
   D43        0.02346   0.00000  -0.00080  -0.00072  -0.00151   0.02195
   D44       -3.07934   0.00000  -0.00094  -0.00065  -0.00158  -3.08092
   D45       -1.99496   0.00000  -0.00076  -0.00073  -0.00149  -1.99645
   D46        1.18543   0.00000  -0.00090  -0.00066  -0.00156   1.18387
   D47       -3.09200   0.00000  -0.00011   0.00004  -0.00006  -3.09206
   D48        0.07147   0.00000   0.00007   0.00021   0.00028   0.07175
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   D50       -3.10409   0.00001   0.00019   0.00015   0.00034  -3.10375
   D51        3.10115   0.00000   0.00013  -0.00018  -0.00005   3.10110
   D52       -0.03074   0.00000  -0.00003  -0.00012  -0.00015  -0.03089
   D53       -0.01083   0.00000   0.00002  -0.00012  -0.00010  -0.01093
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   D55       -0.01498   0.00000  -0.00005   0.00015   0.00010  -0.01488
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   D57        3.10662   0.00000  -0.00021   0.00000  -0.00022   3.10641
   D58       -0.33149  -0.00001  -0.00058  -0.00039  -0.00097  -0.33246
   D59        0.22598  -0.00001  -0.00364  -0.00880  -0.01243   0.21355
   D60        0.00179   0.00000  -0.00006   0.00023   0.00017   0.00196
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   D62        3.13364   0.00000   0.00010   0.00017   0.00027   3.13392
   D63        0.01262   0.00000   0.00015  -0.00004   0.00011   0.01273
   D64        0.00798   0.00000   0.00007  -0.00023  -0.00017   0.00781
   D65       -2.84715   0.00000   0.00047   0.00019   0.00066  -2.84649
   D66        3.12851   0.00000   0.00002  -0.00001   0.00000   3.12852
   D67        0.27338   0.00000   0.00042   0.00041   0.00083   0.27421
   D68       -3.08700   0.00000   0.00069   0.00086   0.00155  -3.08545
   D69        0.43472   0.00000   0.00065   0.00100   0.00165   0.43636
   D70       -1.40907   0.00000   0.00083   0.00097   0.00179  -1.40728
   D71       -0.28813  -0.00001   0.00024   0.00039   0.00063  -0.28750
   D72       -3.04960  -0.00001   0.00021   0.00053   0.00073  -3.04887
   D73        1.38980   0.00000   0.00038   0.00050   0.00087   1.39068
   D74       -1.04966   0.00000  -0.00006  -0.00005  -0.00010  -1.04977
   D75        3.12850   0.00000  -0.00008   0.00001  -0.00007   3.12844
   D76        1.08995   0.00000  -0.00008   0.00000  -0.00007   1.08988
   D77        1.05746   0.00000  -0.00009  -0.00005  -0.00013   1.05733
   D78       -1.04756   0.00000  -0.00010   0.00001  -0.00009  -1.04766
   D79       -3.08611   0.00000  -0.00010   0.00000  -0.00010  -3.08621
   D80       -3.13971   0.00000  -0.00007  -0.00004  -0.00011  -3.13982
   D81        1.03845   0.00000  -0.00009   0.00002  -0.00007   1.03838
   D82       -1.00010   0.00000  -0.00009   0.00001  -0.00008  -1.00018
   D83       -1.42320   0.00000   0.00001  -0.00008  -0.00007  -1.42327
   D84        1.56584   0.00000   0.00023  -0.00014   0.00009   1.56593
   D85        0.68465   0.00000   0.00004  -0.00012  -0.00008   0.68456
   D86       -2.60950  -0.00001   0.00026  -0.00018   0.00008  -2.60942
   D87        2.72667   0.00000   0.00001  -0.00010  -0.00010   2.72657
   D88       -0.56748   0.00000   0.00023  -0.00016   0.00007  -0.56742
   D89        2.99476   0.00000   0.00020  -0.00009   0.00010   2.99486
   D90       -0.15828   0.00000   0.00020  -0.00011   0.00009  -0.15818
   D91       -0.01506   0.00000   0.00001  -0.00005  -0.00004  -0.01510
   D92        3.11509   0.00000   0.00001  -0.00006  -0.00005   3.11504
   D93       -3.01363   0.00000  -0.00024   0.00008  -0.00016  -3.01379
   D94        0.15303   0.00000  -0.00023   0.00005  -0.00017   0.15285
   D95        0.00916   0.00000  -0.00006   0.00003  -0.00003   0.00913
   D96       -3.10737   0.00000  -0.00005   0.00000  -0.00005  -3.10741
   D97        0.01572   0.00000   0.00004   0.00006   0.00010   0.01582
   D98       -3.00234   0.00000  -0.00002  -0.00019  -0.00021  -3.00255
   D99       -3.11562   0.00001   0.00004   0.00007   0.00010  -3.11552
   D100       0.14950   0.00000  -0.00003  -0.00018  -0.00020   0.14929
   D101       0.00034   0.00000   0.00008   0.00001   0.00009   0.00044
   D102      -3.13646   0.00000   0.00014   0.00006   0.00020  -3.13627
   D103       3.11683   0.00000   0.00007   0.00004   0.00011   3.11693
   D104      -0.01998   0.00000   0.00012   0.00009   0.00021  -0.01977
   D105      -0.00972   0.00000  -0.00007  -0.00004  -0.00011  -0.00983
   D106       2.99958   0.00000  -0.00005   0.00021   0.00016   2.99974
   D107       3.12698   0.00000  -0.00013  -0.00009  -0.00022   3.12676
   D108      -0.14690   0.00000  -0.00011   0.00016   0.00005  -0.14685
   D109       1.54259   0.00001   0.00000   0.00032   0.00032   1.54291
   D110      -2.35842  -0.00001   0.00000  -0.00014  -0.00014  -2.35856
   D111      -0.51709   0.00000  -0.00024  -0.00019  -0.00043  -0.51751
   D112      -1.44783   0.00000  -0.00004   0.00002  -0.00002  -1.44785
   D113       0.93435  -0.00002  -0.00005  -0.00043  -0.00048   0.93387
   D114       2.77568  -0.00001  -0.00028  -0.00048  -0.00077   2.77491
   D115       0.53242   0.00000  -0.00030   0.00005  -0.00024   0.53218
   D116      -1.91124  -0.00001  -0.00056  -0.00007  -0.00062  -1.91186
   D117      -1.33774   0.00000   0.00092  -0.00031   0.00060  -1.33714
   D118       2.59280   0.00002   0.00090   0.00008   0.00098   2.59378
   D119       0.76994   0.00001   0.00106   0.00013   0.00119   0.77114
   D120       0.85865   0.00000   0.00123  -0.00022   0.00101   0.85966
   D121      -1.49399   0.00001   0.00122   0.00017   0.00139  -1.49260
   D122       2.96634   0.00000   0.00138   0.00022   0.00160   2.96794
   D123       1.95742  -0.00001  -0.00012  -0.00002  -0.00014   1.95727
   D124      -2.59714   0.00001  -0.00002   0.00010   0.00008  -2.59706
   D125       0.01744   0.00002   0.00000   0.00014   0.00013   0.01758
   D126       3.10123   0.00000   0.00000  -0.00003  -0.00004   3.10120
   D127       1.06248   0.00000   0.00008  -0.00003   0.00005   1.06253
   D128      -1.05890   0.00000   0.00000  -0.00002  -0.00002  -1.05892
   D129      -1.07757   0.00000   0.00002  -0.00003   0.00000  -1.07757
   D130      -3.11632   0.00000   0.00011  -0.00003   0.00008  -3.11623
   D131       1.04549   0.00000   0.00003  -0.00002   0.00001   1.04550
   D132       1.01218   0.00000   0.00002  -0.00003  -0.00001   1.01217
   D133      -1.02657   0.00000   0.00011  -0.00003   0.00008  -1.02649
   D134       3.13524   0.00000   0.00002  -0.00002   0.00000   3.13524
   D135       1.00077   0.00000  -0.00012   0.00025   0.00013   1.00090
   D136      -1.08737   0.00000  -0.00019   0.00024   0.00005  -1.08732
   D137       3.12088   0.00000  -0.00017   0.00025   0.00008   3.12095
   D138       3.13677   0.00000  -0.00015   0.00025   0.00010   3.13687
   D139       1.04862   0.00000  -0.00022   0.00024   0.00002   1.04864
   D140      -1.02631   0.00000  -0.00020   0.00025   0.00005  -1.02626
   D141      -1.13439   0.00000  -0.00015   0.00025   0.00010  -1.13428
   D142       3.06065   0.00000  -0.00021   0.00023   0.00002   3.06067
   D143       0.98572   0.00000  -0.00019   0.00024   0.00005   0.98577
   D144       1.35024   0.00001   0.00073  -0.00005   0.00068   1.35092
   D145      -1.72202   0.00001   0.00086   0.00012   0.00098  -1.72104
   D146      -2.81992  -0.00001   0.00072  -0.00008   0.00064  -2.81929
   D147       0.39100   0.00000   0.00085   0.00009   0.00094   0.39194
   D148      -0.74143   0.00000   0.00075  -0.00006   0.00069  -0.74074
   D149       2.46949   0.00000   0.00088   0.00011   0.00099   2.47048
   D150      -2.47787   0.00002  -0.00053  -0.00005  -0.00058  -2.47845
   D151       0.59310   0.00001  -0.00067  -0.00022  -0.00089   0.59221
   D152       2.92456   0.00000  -0.00020  -0.00015  -0.00035   2.92420
   D153      -0.00130   0.00000  -0.00014  -0.00011  -0.00025  -0.00155
   D154      -0.14699   0.00000  -0.00007   0.00002  -0.00005  -0.14704
   D155      -3.07284   0.00000  -0.00001   0.00006   0.00005  -3.07279
         Item               Value     Threshold  Converged?
 Maximum Force            0.000063     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.007865     0.001800     NO 
 RMS     Displacement     0.001562     0.001200     NO 
 Predicted change in Energy=-1.654635D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.246728    0.273967    1.306899
      2          6           0       -5.230598    0.657827    0.180566
      3          6           0       -5.142207   -0.296422   -1.043420
      4          6           0       -3.727357   -0.298071   -1.578583
      5          8           0       -3.179442    0.707982   -2.099691
      6          8           0       -3.047264   -1.458422   -1.375493
      7          6           0       -1.472431    4.615803    1.956150
      8          6           0       -1.470339    4.350331    0.424105
      9          6           0       -0.507599    3.271583    0.007314
     10          6           0       -0.676546    2.078699   -0.680702
     11          7           0        0.857632    3.315436    0.335988
     12          6           0        1.466612    2.184159   -0.128412
     13          7           0        0.558632    1.408089   -0.746425
     14          6           0        5.914190    0.896373    1.910863
     15          6           0        5.882031   -0.494550    1.221324
     16          6           0        4.792330   -0.556931    0.190666
     17          6           0        3.432896   -0.790541    0.315116
     18          7           0        4.978763   -0.196952   -1.153489
     19          6           0        3.766853   -0.207632   -1.792314
     20          7           0        2.810788   -0.558086   -0.917177
     21          1           0       -3.206112    0.328688    0.968081
     22          1           0       -4.444335   -0.744806    1.659491
     23          1           0       -4.360325    0.953155    2.162325
     24          1           0       -6.259565    0.635235    0.562445
     25          1           0       -5.033882    1.683366   -0.158338
     26          1           0       -5.425633   -1.315062   -0.762389
     27          1           0       -5.817373    0.056150   -1.832151
     28          1           0       -1.717528    3.704543    2.514269
     29          1           0       -2.219299    5.378784    2.202268
     30          1           0       -0.500533    4.984724    2.311827
     31          1           0       -2.472809    4.050709    0.100972
     32          1           0       -1.240941    5.285940   -0.106552
     33          1           0       -1.570155    1.675272   -1.136973
     34          1           0        1.313056    4.063228    0.844043
     35          1           0        2.509908    1.957229    0.007427
     36          1           0        6.097245    1.698884    1.184861
     37          1           0        4.963992    1.098830    2.419270
     38          1           0        6.713494    0.933252    2.660034
     39          1           0        5.711237   -1.271968    1.974202
     40          1           0        6.857513   -0.708810    0.764673
     41          1           0        2.863104   -1.110119    1.171788
     42          1           0        5.870369    0.013624   -1.586131
     43          1           0        3.623412    0.026428   -2.834987
     44          8           0       -0.654251   -1.075340   -2.160545
     45          1           0       -2.051137   -1.371030   -1.673384
     46          1           0       -0.879231   -0.487264   -2.913842
     47         29           0        0.844450   -0.545400   -1.158690
     48          6           0       -2.500720   -2.065558    3.747323
     49          1           0       -3.053052   -3.008304    3.856220
     50          1           0       -1.744728   -2.026002    4.542747
     51          1           0       -3.206173   -1.243094    3.913640
     52          6           0       -1.859019   -1.943235    2.350174
     53          1           0       -1.351594   -0.973221    2.263312
     54          1           0       -2.642256   -1.960422    1.585023
     55          6           0       -0.827935   -3.062829    2.012274
     56          1           0       -1.298863   -4.050709    2.093357
     57          1           0        0.016431   -3.025179    2.709027
     58          6           0       -0.311938   -2.821603    0.604655
     59          8           0        0.565511   -1.905614    0.391477
     60          7           0       -0.845143   -3.522066   -0.418317
     61          1           0       -0.645378   -3.235021   -1.375014
     62          1           0       -1.578017   -4.202461   -0.263555
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846225      0.1019367      0.0873780
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.4678839297 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19998 LenP2D=   75316.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.64D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000339   -0.000023   -0.000018 Ang=  -0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97489526     A.U. after   15 cycles
            NFock= 15  Conv=0.44D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19998 LenP2D=   75316.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000008908    0.000003954    0.000014163
      3        6          -0.000006968   -0.000012329   -0.000011489
      4        6           0.000028042   -0.000027303    0.000006812
      5        8          -0.000016975    0.000041521   -0.000024528
      6        8           0.000042186    0.000028001   -0.000025125
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000000886    0.000000899   -0.000001491
      9        6          -0.000006684   -0.000002829   -0.000000726
     10        6           0.000020549    0.000020825   -0.000047518
     11        7          -0.000003317   -0.000008359   -0.000001190
     12        6           0.000004287    0.000011978    0.000002854
     13        7          -0.000023234    0.000004192    0.000005694
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000004391   -0.000006902   -0.000002313
     16        6           0.000036385   -0.000002960   -0.000042157
     17        6          -0.000021577    0.000008150    0.000017012
     18        7          -0.000000724   -0.000013734    0.000032502
     19        6          -0.000012560   -0.000004483   -0.000009122
     20        7           0.000003946    0.000034898   -0.000011944
     21        1           0.000005714   -0.000003356    0.000002145
     22        1          -0.000000019    0.000000619    0.000003018
     23        1          -0.000001556   -0.000000340    0.000002834
     24        1          -0.000000442   -0.000001784   -0.000000141
     25        1           0.000000172   -0.000001165   -0.000003091
     26        1           0.000000481    0.000000866    0.000000399
     27        1           0.000000537    0.000004755    0.000004822
     28        1           0.000000335    0.000000899    0.000000107
     29        1           0.000000056    0.000000786    0.000000609
     30        1           0.000000180    0.000000238    0.000000078
     31        1           0.000000784    0.000001616    0.000001176
     32        1          -0.000001462    0.000001174   -0.000001105
     33        1          -0.000017860   -0.000016785    0.000050067
     34        1           0.000000363   -0.000002550    0.000002506
     35        1           0.000000596   -0.000000405   -0.000004643
     36        1           0.000002165   -0.000000385    0.000000905
     37        1          -0.000000254   -0.000004772    0.000000123
     38        1           0.000001145    0.000000171   -0.000001112
     39        1          -0.000009580    0.000001594    0.000001533
     40        1          -0.000000952    0.000000747    0.000006530
     41        1           0.000007572   -0.000006170    0.000003421
     42        1          -0.000003020    0.000002107   -0.000006775
     43        1           0.000001840    0.000000903   -0.000000065
     44        8           0.000084539    0.000058882   -0.000005270
     45        1          -0.000080642   -0.000008737    0.000021850
     46        1          -0.000028145   -0.000038901    0.000013310
     47       29          -0.000010311   -0.000055174   -0.000004159
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000321   -0.000000127   -0.000001275
     50        1           0.000000277   -0.000000881    0.000000329
     51        1           0.000000819   -0.000000205    0.000001166
     52        6          -0.000015721    0.000022593    0.000008121
     53        1          -0.000002105   -0.000006650   -0.000003783
     54        1           0.000003030   -0.000008418   -0.000000938
     55        6           0.000024140   -0.000005641   -0.000004000
     56        1          -0.000008089    0.000002097    0.000002184
     57        1          -0.000000858   -0.000003883    0.000000519
     58        6           0.000013027    0.000050413   -0.000014354
     59        8          -0.000002476   -0.000056786    0.000044966
     60        7          -0.000008765   -0.000020081   -0.000018102
     61        1          -0.000000334    0.000005114    0.000003437
     62        1           0.000005332   -0.000001842    0.000003309
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000084539 RMS     0.000017451

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000056063 RMS     0.000007943
 Search for a local minimum.
 Step number  30 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26   27   28   29
                                                     30
 DE= -3.45D-07 DEPred=-1.65D-07 R= 2.09D+00
 Trust test= 2.09D+00 RLast= 1.58D-02 DXMaxT set to 5.65D-01
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00023   0.00041   0.00111   0.00177   0.00227
     Eigenvalues ---    0.00230   0.00232   0.00243   0.00337   0.00432
     Eigenvalues ---    0.00540   0.00650   0.00788   0.01439   0.01540
     Eigenvalues ---    0.01575   0.01781   0.01869   0.01891   0.01992
     Eigenvalues ---    0.02012   0.02138   0.02197   0.02260   0.02280
     Eigenvalues ---    0.02401   0.02446   0.02551   0.02958   0.02975
     Eigenvalues ---    0.03271   0.03329   0.03426   0.03564   0.03851
     Eigenvalues ---    0.04016   0.04073   0.04311   0.04373   0.04535
     Eigenvalues ---    0.04622   0.04713   0.04832   0.05040   0.05139
     Eigenvalues ---    0.05315   0.05330   0.05353   0.05377   0.05403
     Eigenvalues ---    0.05409   0.05490   0.05520   0.05534   0.05554
     Eigenvalues ---    0.05615   0.05817   0.06114   0.08275   0.08345
     Eigenvalues ---    0.08590   0.08673   0.08984   0.09144   0.09525
     Eigenvalues ---    0.09703   0.10727   0.11549   0.12071   0.12312
     Eigenvalues ---    0.12448   0.12466   0.12723   0.12809   0.12992
     Eigenvalues ---    0.13283   0.14879   0.15691   0.15890   0.15965
     Eigenvalues ---    0.15983   0.15989   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16006
     Eigenvalues ---    0.16007   0.16011   0.16020   0.16029   0.16054
     Eigenvalues ---    0.16098   0.16200   0.16360   0.17223   0.18743
     Eigenvalues ---    0.19963   0.20554   0.21611   0.22027   0.22198
     Eigenvalues ---    0.22440   0.22816   0.23077   0.23133   0.23283
     Eigenvalues ---    0.23808   0.24094   0.24876   0.25110   0.25993
     Eigenvalues ---    0.26690   0.27297   0.27339   0.27590   0.28070
     Eigenvalues ---    0.28348   0.29689   0.30250   0.30837   0.31736
     Eigenvalues ---    0.31996   0.33729   0.33840   0.33883   0.33889
     Eigenvalues ---    0.33891   0.33908   0.33932   0.33935   0.33964
     Eigenvalues ---    0.33994   0.34038   0.34053   0.34081   0.34097
     Eigenvalues ---    0.34113   0.34123   0.34131   0.34148   0.34190
     Eigenvalues ---    0.34241   0.34287   0.34346   0.34504   0.35286
     Eigenvalues ---    0.35963   0.36208   0.36357   0.36472   0.39081
     Eigenvalues ---    0.40289   0.41007   0.42591   0.42779   0.44790
     Eigenvalues ---    0.45227   0.45452   0.45584   0.45660   0.45756
     Eigenvalues ---    0.48464   0.49730   0.50013   0.50745   0.54285
     Eigenvalues ---    0.54508   0.56427   0.71603   0.758281000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-4.47011264D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.60716   -0.25858   -0.67434    0.19614    0.12962
 Iteration  1 RMS(Cart)=  0.00118446 RMS(Int)=  0.00000094
 Iteration  2 RMS(Cart)=  0.00000330 RMS(Int)=  0.00000047
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000047
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00001   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00000   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00001   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00000   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00000   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00001   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00000   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627   0.00000   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00000   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00000   0.00000   0.00000   0.00000   6.94882
    R1        2.91776  -0.00001  -0.00003   0.00001  -0.00002   2.91774
    R2        2.07067   0.00000  -0.00003   0.00001  -0.00002   2.07066
    R3        2.07118   0.00000   0.00002  -0.00001   0.00001   2.07119
    R4        2.07522   0.00000   0.00000   0.00000   0.00000   2.07523
    R5        2.93763   0.00001   0.00010   0.00000   0.00010   2.93772
    R6        2.07450   0.00000   0.00000   0.00000   0.00000   2.07450
    R7        2.07464   0.00000   0.00001   0.00000   0.00001   2.07465
    R8        2.85855   0.00000  -0.00004   0.00000  -0.00004   2.85852
    R9        2.06745   0.00000  -0.00001   0.00000  -0.00001   2.06744
   R10        2.07203   0.00000  -0.00003   0.00000  -0.00003   2.07201
   R11        2.37828   0.00001  -0.00003   0.00002  -0.00001   2.37827
   R12        2.57044  -0.00002   0.00003  -0.00002   0.00001   2.57045
   R13        5.13450   0.00001   0.00152   0.00011   0.00163   5.13613
   R14        1.97171  -0.00006  -0.00022  -0.00001  -0.00023   1.97148
   R15        2.93829   0.00000   0.00000   0.00002   0.00003   2.93831
   R16        2.07178   0.00000  -0.00001   0.00000  -0.00001   2.07178
   R17        2.07055   0.00000   0.00000   0.00000   0.00000   2.07055
   R18        2.07629   0.00000   0.00000   0.00000   0.00000   2.07628
   R19        2.84357   0.00000  -0.00002   0.00001  -0.00001   2.84356
   R20        2.06934   0.00000   0.00000   0.00000   0.00000   2.06934
   R21        2.07834   0.00000   0.00001   0.00000   0.00001   2.07835
   R22        2.62181   0.00000   0.00000  -0.00001  -0.00001   2.62180
   R23        2.65492   0.00000  -0.00003   0.00001  -0.00001   2.65490
   R24        2.65888   0.00001   0.00003   0.00000   0.00003   2.65891
   R25        2.04359   0.00000  -0.00001  -0.00001  -0.00002   2.04358
   R26        2.58161  -0.00001   0.00000   0.00000   0.00000   2.58161
   R27        1.91294   0.00000   0.00000   0.00000   0.00000   1.91295
   R28        2.54142   0.00000   0.00001   0.00000   0.00001   2.54143
   R29        2.03391   0.00000   0.00000   0.00000   0.00000   2.03391
   R30        3.81134   0.00002   0.00000   0.00006   0.00006   3.81140
   R31        2.93435   0.00001   0.00000   0.00000   0.00000   2.93435
   R32        2.07407   0.00000   0.00000   0.00000   0.00000   2.07407
   R33        2.07211   0.00000   0.00000   0.00000   0.00000   2.07211
   R34        2.07139   0.00000  -0.00001   0.00000   0.00000   2.07138
   R35        2.83685   0.00000  -0.00001  -0.00001  -0.00002   2.83683
   R36        2.07041   0.00000  -0.00001   0.00000   0.00000   2.07041
   R37        2.07526   0.00000   0.00001  -0.00001   0.00000   2.07526
   R38        2.61720   0.00001   0.00001   0.00000   0.00001   2.61721
   R39        2.65309  -0.00002  -0.00003  -0.00002  -0.00004   2.65305
   R40        2.64535   0.00000   0.00000  -0.00001   0.00000   2.64534
   R41        2.03589   0.00000   0.00000   0.00000   0.00000   2.03589
   R42        2.58895   0.00001   0.00000   0.00001   0.00002   2.58897
   R43        1.91459   0.00000   0.00000   0.00000   0.00000   1.91459
   R44        2.53726   0.00000   0.00001   0.00000   0.00000   2.53727
   R45        2.03751   0.00000   0.00000   0.00000   0.00000   2.03751
   R46        3.74384   0.00000  -0.00003   0.00000  -0.00002   3.74382
   R47        2.85095   0.00003   0.00076  -0.00011   0.00065   2.85160
   R48        1.85531  -0.00001   0.00001  -0.00001   0.00000   1.85530
   R49        3.55080  -0.00003   0.00009  -0.00003   0.00006   3.55086
   R50        3.93272   0.00003  -0.00002  -0.00014  -0.00015   3.93257
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07508   0.00000  -0.00001   0.00000   0.00000   2.07507
   R53        2.07162   0.00000   0.00000   0.00000   0.00000   2.07162
   R54        2.91457   0.00000   0.00003  -0.00002   0.00002   2.91459
   R55        2.07522  -0.00001   0.00002  -0.00001   0.00001   2.07523
   R56        2.06941   0.00000  -0.00001   0.00000  -0.00002   2.06939
   R57        2.94628   0.00001   0.00000   0.00002   0.00002   2.94629
   R58        2.07376   0.00000  -0.00001   0.00000  -0.00001   2.07375
   R59        2.06995   0.00000  -0.00001   0.00000  -0.00001   2.06994
   R60        2.86954   0.00000   0.00002   0.00000   0.00001   2.86956
   R61        2.43063  -0.00004  -0.00005   0.00000  -0.00005   2.43058
   R62        2.55038   0.00002   0.00001   0.00000   0.00001   2.55039
   R63        1.92490   0.00000   0.00000   0.00000   0.00001   1.92490
   R64        1.91226   0.00000   0.00000   0.00000   0.00000   1.91226
    A1        1.94677   0.00001   0.00006   0.00002   0.00008   1.94685
    A2        1.92931   0.00000  -0.00001  -0.00002  -0.00003   1.92928
    A3        1.92684   0.00000  -0.00004   0.00000  -0.00003   1.92680
    A4        1.89348   0.00000  -0.00007   0.00001  -0.00006   1.89342
    A5        1.88411   0.00000   0.00005  -0.00001   0.00004   1.88415
    A6        1.88141   0.00000   0.00000  -0.00001   0.00000   1.88141
    A7        1.96658   0.00000   0.00009  -0.00001   0.00008   1.96666
    A8        1.91601   0.00000  -0.00001  -0.00001  -0.00002   1.91599
    A9        1.92117   0.00000   0.00003   0.00001   0.00004   1.92121
   A10        1.89079   0.00000  -0.00004   0.00000  -0.00004   1.89075
   A11        1.89671   0.00000  -0.00005   0.00000  -0.00005   1.89666
   A12        1.86979   0.00000  -0.00001   0.00001  -0.00001   1.86978
   A13        1.90966  -0.00001  -0.00010  -0.00005  -0.00014   1.90951
   A14        1.93324   0.00000  -0.00004   0.00001  -0.00003   1.93321
   A15        1.91132   0.00000  -0.00007   0.00001  -0.00007   1.91126
   A16        1.90940   0.00000   0.00005   0.00001   0.00006   1.90946
   A17        1.89843   0.00000   0.00006   0.00001   0.00007   1.89850
   A18        1.90143   0.00000   0.00010   0.00001   0.00011   1.90155
   A19        2.15654  -0.00001   0.00004  -0.00003   0.00001   2.15655
   A20        1.99957  -0.00001  -0.00007  -0.00001  -0.00008   1.99950
   A21        2.12477   0.00001   0.00003   0.00004   0.00007   2.12484
   A22        1.71225  -0.00003  -0.00011  -0.00005  -0.00016   1.71210
   A23        1.94257   0.00002   0.00021   0.00002   0.00023   1.94280
   A24        1.93905   0.00000   0.00000  -0.00001  -0.00001   1.93904
   A25        1.91892   0.00000  -0.00003   0.00001  -0.00002   1.91890
   A26        1.95530   0.00000  -0.00002   0.00000  -0.00002   1.95528
   A27        1.88815   0.00000   0.00001   0.00000   0.00001   1.88817
   A28        1.88814   0.00000  -0.00001  -0.00001  -0.00002   1.88812
   A29        1.87175   0.00000   0.00004   0.00001   0.00006   1.87181
   A30        1.97814  -0.00001   0.00004   0.00000   0.00005   1.97819
   A31        1.91371   0.00000   0.00003  -0.00002   0.00001   1.91372
   A32        1.90758   0.00000  -0.00003   0.00001  -0.00002   1.90756
   A33        1.88370   0.00000  -0.00001   0.00000  -0.00001   1.88369
   A34        1.92066   0.00000  -0.00005   0.00002  -0.00003   1.92063
   A35        1.85598   0.00000   0.00001  -0.00001   0.00000   1.85598
   A36        2.31289   0.00001  -0.00007   0.00000  -0.00007   2.31282
   A37        2.13477  -0.00001   0.00006   0.00001   0.00007   2.13484
   A38        1.83504   0.00000   0.00001  -0.00001   0.00000   1.83504
   A39        1.90293   0.00000   0.00000   0.00001   0.00001   1.90294
   A40        2.25313  -0.00001  -0.00008  -0.00004  -0.00012   2.25301
   A41        2.12692   0.00001   0.00008   0.00003   0.00011   2.12702
   A42        1.90477   0.00000  -0.00001   0.00001   0.00000   1.90477
   A43        2.18665   0.00000   0.00003   0.00000   0.00003   2.18668
   A44        2.19172   0.00000  -0.00002  -0.00001  -0.00003   2.19169
   A45        1.91040   0.00000   0.00002   0.00000   0.00002   1.91041
   A46        2.16977   0.00000  -0.00003   0.00002  -0.00001   2.16976
   A47        2.20281   0.00000   0.00001  -0.00002  -0.00001   2.20281
   A48        1.87149   0.00000  -0.00002  -0.00001  -0.00003   1.87146
   A49        2.20880   0.00002  -0.00007  -0.00011  -0.00018   2.20862
   A50        2.16179  -0.00002   0.00001   0.00008   0.00009   2.16188
   A51        1.94409   0.00000  -0.00001   0.00001  -0.00001   1.94408
   A52        1.93193  -0.00001  -0.00001  -0.00001  -0.00002   1.93191
   A53        1.92703   0.00000   0.00002  -0.00001   0.00001   1.92704
   A54        1.89254   0.00000   0.00000   0.00000   0.00001   1.89255
   A55        1.88166   0.00000   0.00000  -0.00001  -0.00001   1.88165
   A56        1.88472   0.00000   0.00000   0.00001   0.00001   1.88473
   A57        1.93599   0.00000  -0.00002  -0.00002  -0.00004   1.93595
   A58        1.91100   0.00000   0.00000  -0.00001  -0.00002   1.91099
   A59        1.91880   0.00000   0.00002   0.00001   0.00003   1.91883
   A60        1.90619   0.00000  -0.00006  -0.00003  -0.00008   1.90611
   A61        1.92964   0.00001   0.00006   0.00003   0.00009   1.92973
   A62        1.86061   0.00000   0.00000   0.00002   0.00002   1.86063
   A63        2.28872  -0.00003  -0.00006  -0.00008  -0.00014   2.28859
   A64        2.15348   0.00003   0.00006   0.00006   0.00012   2.15360
   A65        1.83343   0.00000   0.00000   0.00001   0.00001   1.83343
   A66        1.90615   0.00000   0.00001  -0.00001   0.00000   1.90615
   A67        2.26610  -0.00001   0.00000  -0.00004  -0.00004   2.26606
   A68        2.11087   0.00001  -0.00001   0.00004   0.00004   2.11091
   A69        1.90389   0.00000   0.00000   0.00000   0.00001   1.90389
   A70        2.18828   0.00001  -0.00002   0.00003   0.00001   2.18829
   A71        2.19072  -0.00001   0.00002  -0.00003  -0.00001   2.19071
   A72        1.90498   0.00000   0.00001  -0.00001  -0.00001   1.90498
   A73        2.17355   0.00000   0.00001   0.00000   0.00001   2.17356
   A74        2.20464   0.00000  -0.00002   0.00002   0.00000   2.20463
   A75        1.87619   0.00000  -0.00002   0.00001  -0.00001   1.87618
   A76        2.15251   0.00000  -0.00021   0.00001  -0.00021   2.15231
   A77        2.24671   0.00000   0.00025   0.00002   0.00027   2.24698
   A78        1.72438  -0.00003  -0.00007  -0.00005  -0.00013   1.72426
   A79        2.24160   0.00001   0.00021   0.00012   0.00034   2.24194
   A80        2.00748   0.00003  -0.00029   0.00012  -0.00018   2.00731
   A81        1.80039   0.00003   0.00015   0.00001   0.00016   1.80056
   A82        1.69304   0.00001   0.00006   0.00002   0.00009   1.69312
   A83        1.84328  -0.00002  -0.00036  -0.00016  -0.00052   1.84276
   A84        2.05083   0.00001   0.00029   0.00051   0.00081   2.05163
   A85        2.59602   0.00000   0.00025   0.00000   0.00024   2.59627
   A86        1.60885  -0.00001   0.00008  -0.00005   0.00002   1.60887
   A87        1.67691   0.00001  -0.00012  -0.00001  -0.00013   1.67678
   A88        1.88115   0.00000   0.00001   0.00000   0.00001   1.88116
   A89        1.88115   0.00000   0.00001   0.00000   0.00001   1.88116
   A90        1.94681   0.00000   0.00000   0.00000   0.00000   1.94681
   A91        1.88190   0.00000   0.00002   0.00000   0.00001   1.88192
   A92        1.94646   0.00000   0.00001   0.00000   0.00001   1.94647
   A93        1.92375   0.00000  -0.00005   0.00001  -0.00004   1.92371
   A94        1.91129   0.00000  -0.00007   0.00002  -0.00005   1.91124
   A95        1.91147   0.00000  -0.00001   0.00000  -0.00002   1.91145
   A96        1.99822   0.00000   0.00006   0.00003   0.00009   1.99831
   A97        1.86406   0.00000   0.00001   0.00001   0.00002   1.86409
   A98        1.88766   0.00000  -0.00002   0.00000  -0.00002   1.88764
   A99        1.88631  -0.00001   0.00004  -0.00006  -0.00002   1.88629
   A100       1.92477  -0.00001  -0.00001  -0.00002  -0.00003   1.92474
   A101       1.92543   0.00001   0.00000   0.00003   0.00003   1.92546
   A102       1.88762   0.00000  -0.00005  -0.00003  -0.00009   1.88753
   A103       1.89098   0.00000   0.00004   0.00000   0.00004   1.89102
   A104       1.93620   0.00001   0.00003   0.00001   0.00004   1.93623
   A105       1.89889   0.00000  -0.00001   0.00002   0.00001   1.89891
   A106       2.09275  -0.00001   0.00005  -0.00005   0.00000   2.09276
   A107       2.07822   0.00000  -0.00001   0.00003   0.00002   2.07824
   A108       2.11006   0.00001  -0.00004   0.00002  -0.00002   2.11004
   A109       2.31904  -0.00003   0.00018  -0.00004   0.00014   2.31918
   A110       2.08079   0.00000  -0.00003  -0.00002  -0.00005   2.08074
   A111       2.11669   0.00000   0.00005  -0.00002   0.00004   2.11673
   A112       2.06593   0.00001  -0.00001   0.00003   0.00002   2.06595
   A113       3.01987  -0.00001   0.00024   0.00002   0.00026   3.02013
   A114       3.14699   0.00000  -0.00007  -0.00019  -0.00026   3.14673
    D1        1.07491   0.00000  -0.00001  -0.00011  -0.00012   1.07479
    D2       -3.09933   0.00000  -0.00001  -0.00012  -0.00014  -3.09947
    D3       -1.04524   0.00000  -0.00002  -0.00011  -0.00014  -1.04538
    D4       -1.03338   0.00000   0.00004  -0.00012  -0.00008  -1.03346
    D5        1.07556   0.00000   0.00004  -0.00014  -0.00010   1.07546
    D6        3.12965   0.00000   0.00003  -0.00013  -0.00010   3.12955
    D7       -3.11350   0.00000   0.00007  -0.00010  -0.00004  -3.11353
    D8       -1.00455   0.00000   0.00006  -0.00012  -0.00005  -1.00461
    D9        1.04954   0.00000   0.00005  -0.00011  -0.00005   1.04948
   D10       -1.00523   0.00000   0.00027  -0.00021   0.00006  -1.00517
   D11        1.10112   0.00000   0.00024  -0.00022   0.00002   1.10114
   D12       -3.08453   0.00000   0.00029  -0.00020   0.00010  -3.08444
   D13       -3.12853   0.00000   0.00026  -0.00019   0.00006  -3.12847
   D14       -1.02218   0.00000   0.00023  -0.00020   0.00002  -1.02216
   D15        1.07535   0.00000   0.00028  -0.00018   0.00010   1.07545
   D16        1.12876   0.00000   0.00032  -0.00020   0.00012   1.12888
   D17       -3.04807   0.00000   0.00029  -0.00021   0.00008  -3.04799
   D18       -0.95054   0.00000   0.00035  -0.00019   0.00016  -0.95038
   D19       -1.14629   0.00000  -0.00098  -0.00011  -0.00109  -1.14738
   D20        1.92353   0.00000  -0.00104  -0.00008  -0.00112   1.92240
   D21        3.01609   0.00000  -0.00090  -0.00010  -0.00100   3.01509
   D22       -0.19727   0.00000  -0.00096  -0.00007  -0.00103  -0.19831
   D23        0.94097  -0.00001  -0.00109  -0.00013  -0.00121   0.93976
   D24       -2.27240   0.00000  -0.00115  -0.00010  -0.00125  -2.27364
   D25       -3.03595   0.00000  -0.00028  -0.00025  -0.00052  -3.03648
   D26        0.18241   0.00000  -0.00021  -0.00028  -0.00048   0.18192
   D27       -3.03856   0.00000   0.00001   0.00016   0.00017  -3.03838
   D28        0.03271   0.00001  -0.00005   0.00019   0.00014   0.03285
   D29       -0.71357  -0.00001   0.00062   0.00017   0.00079  -0.71278
   D30       -0.61957   0.00000   0.00048  -0.00013   0.00035  -0.61922
   D31        1.64143   0.00001   0.00021   0.00009   0.00030   1.64173
   D32       -1.01159   0.00000  -0.00021  -0.00002  -0.00022  -1.01181
   D33        1.09443   0.00000  -0.00017  -0.00003  -0.00020   1.09423
   D34        3.12250   0.00000  -0.00016  -0.00005  -0.00021   3.12230
   D35       -3.10120   0.00000  -0.00021  -0.00001  -0.00022  -3.10142
   D36       -0.99519   0.00000  -0.00017  -0.00003  -0.00020  -0.99538
   D37        1.03289   0.00000  -0.00016  -0.00004  -0.00020   1.03268
   D38        1.10249   0.00000  -0.00023  -0.00004  -0.00027   1.10222
   D39       -3.07468   0.00000  -0.00020  -0.00005  -0.00025  -3.07492
   D40       -1.04660   0.00000  -0.00018  -0.00007  -0.00025  -1.04686
   D41        2.14486   0.00000  -0.00043  -0.00073  -0.00116   2.14370
   D42       -0.95801   0.00000  -0.00056  -0.00059  -0.00115  -0.95916
   D43        0.02195   0.00000  -0.00049  -0.00070  -0.00119   0.02076
   D44       -3.08092   0.00000  -0.00062  -0.00056  -0.00118  -3.08210
   D45       -1.99645   0.00000  -0.00047  -0.00070  -0.00117  -1.99762
   D46        1.18387   0.00000  -0.00060  -0.00056  -0.00117   1.18270
   D47       -3.09206   0.00000  -0.00011   0.00018   0.00007  -3.09200
   D48        0.07175   0.00000   0.00008   0.00006   0.00013   0.07188
   D49        0.01563   0.00000   0.00001   0.00006   0.00006   0.01569
   D50       -3.10375   0.00000   0.00019  -0.00006   0.00013  -3.10362
   D51        3.10110   0.00000   0.00003   0.00000   0.00002   3.10112
   D52       -0.03089   0.00000   0.00002  -0.00015  -0.00013  -0.03102
   D53       -0.01093   0.00000  -0.00007   0.00010   0.00003  -0.01090
   D54        3.14027   0.00000  -0.00008  -0.00004  -0.00012   3.14014
   D55       -0.01488  -0.00001   0.00006  -0.00020  -0.00014  -0.01502
   D56        2.82944  -0.00001  -0.00025  -0.00029  -0.00054   2.82890
   D57        3.10641   0.00000  -0.00011  -0.00009  -0.00020   3.10621
   D58       -0.33246   0.00000  -0.00042  -0.00018  -0.00060  -0.33306
   D59        0.21355  -0.00001  -0.00684  -0.00947  -0.01632   0.19723
   D60        0.00196  -0.00001   0.00011  -0.00023  -0.00012   0.00184
   D61       -3.11923   0.00000   0.00000  -0.00012  -0.00012  -3.11934
   D62        3.13392   0.00000   0.00012  -0.00008   0.00004   3.13395
   D63        0.01273   0.00000   0.00001   0.00003   0.00004   0.01277
   D64        0.00781   0.00001  -0.00010   0.00026   0.00016   0.00797
   D65       -2.84649   0.00000   0.00021   0.00039   0.00060  -2.84589
   D66        3.12852   0.00000   0.00001   0.00015   0.00015   3.12867
   D67        0.27421   0.00000   0.00032   0.00028   0.00060   0.27481
   D68       -3.08545  -0.00001   0.00059   0.00078   0.00137  -3.08409
   D69        0.43636   0.00000   0.00053   0.00093   0.00146   0.43782
   D70       -1.40728   0.00000   0.00076   0.00082   0.00159  -1.40569
   D71       -0.28750  -0.00001   0.00022   0.00065   0.00087  -0.28663
   D72       -3.04887   0.00000   0.00016   0.00080   0.00096  -3.04790
   D73        1.39068   0.00000   0.00040   0.00069   0.00109   1.39177
   D74       -1.04977   0.00000  -0.00006  -0.00004  -0.00009  -1.04986
   D75        3.12844   0.00000   0.00003   0.00002   0.00004   3.12848
   D76        1.08988   0.00000   0.00002   0.00000   0.00002   1.08990
   D77        1.05733   0.00000  -0.00007  -0.00003  -0.00010   1.05723
   D78       -1.04766   0.00000   0.00001   0.00002   0.00004  -1.04762
   D79       -3.08621   0.00000   0.00000   0.00001   0.00001  -3.08620
   D80       -3.13982   0.00000  -0.00006  -0.00003  -0.00009  -3.13991
   D81        1.03838   0.00000   0.00002   0.00002   0.00005   1.03842
   D82       -1.00018   0.00000   0.00001   0.00001   0.00002  -1.00016
   D83       -1.42327   0.00000   0.00005  -0.00012  -0.00007  -1.42334
   D84        1.56593   0.00000   0.00009  -0.00024  -0.00015   1.56578
   D85        0.68456   0.00000   0.00000  -0.00017  -0.00017   0.68439
   D86       -2.60942  -0.00001   0.00004  -0.00029  -0.00025  -2.60967
   D87        2.72657   0.00000   0.00000  -0.00015  -0.00015   2.72642
   D88       -0.56742   0.00000   0.00004  -0.00026  -0.00023  -0.56764
   D89        2.99486   0.00000   0.00012  -0.00008   0.00004   2.99490
   D90       -0.15818   0.00000  -0.00004  -0.00012  -0.00016  -0.15835
   D91       -0.01510   0.00000   0.00008   0.00001   0.00009  -0.01500
   D92        3.11504   0.00000  -0.00008  -0.00003  -0.00011   3.11493
   D93       -3.01379   0.00001  -0.00008   0.00006  -0.00002  -3.01381
   D94        0.15285   0.00000  -0.00014   0.00009  -0.00005   0.15280
   D95        0.00913   0.00000  -0.00005  -0.00004  -0.00010   0.00903
   D96       -3.10741   0.00000  -0.00012   0.00000  -0.00012  -3.10754
   D97        0.01582   0.00000  -0.00008   0.00002  -0.00006   0.01576
   D98       -3.00255  -0.00001  -0.00025  -0.00026  -0.00052  -3.00307
   D99       -3.11552   0.00000   0.00007   0.00006   0.00012  -3.11540
   D100       0.14929   0.00000  -0.00011  -0.00023  -0.00034   0.14896
   D101       0.00044   0.00000   0.00001   0.00006   0.00006   0.00050
   D102      -3.13627   0.00000   0.00018   0.00004   0.00021  -3.13605
   D103       3.11693   0.00000   0.00007   0.00002   0.00009   3.11702
   D104      -0.01977   0.00000   0.00024   0.00000   0.00024  -0.01953
   D105      -0.00983   0.00000   0.00004  -0.00005   0.00000  -0.00983
   D106       2.99974   0.00001   0.00019   0.00026   0.00044   3.00018
   D107       3.12676   0.00000  -0.00013  -0.00003  -0.00016   3.12660
   D108      -0.14685   0.00001   0.00001   0.00028   0.00029  -0.14656
   D109       1.54291   0.00001  -0.00008   0.00038   0.00029   1.54320
   D110      -2.35856  -0.00001  -0.00042  -0.00002  -0.00044  -2.35900
   D111      -0.51751   0.00000  -0.00040  -0.00014  -0.00054  -0.51805
   D112      -1.44785   0.00000  -0.00026   0.00003  -0.00024  -1.44809
   D113       0.93387  -0.00001  -0.00061  -0.00037  -0.00097   0.93289
   D114       2.77491  -0.00001  -0.00058  -0.00049  -0.00107   2.77385
   D115       0.53218   0.00001  -0.00055   0.00006  -0.00049   0.53168
   D116      -1.91186   0.00000  -0.00054  -0.00016  -0.00070  -1.91256
   D117      -1.33714   0.00000   0.00027  -0.00049  -0.00022  -1.33736
   D118       2.59378   0.00001   0.00052  -0.00012   0.00040   2.59418
   D119       0.77114   0.00001   0.00044   0.00001   0.00045   0.77159
   D120       0.85966   0.00000   0.00000  -0.00028  -0.00028   0.85938
   D121      -1.49260   0.00001   0.00026   0.00009   0.00034  -1.49226
   D122       2.96794   0.00000   0.00017   0.00022   0.00039   2.96833
   D123       1.95727  -0.00001  -0.00039  -0.00002  -0.00041   1.95687
   D124      -2.59706   0.00001  -0.00024   0.00004  -0.00020  -2.59726
   D125       0.01758   0.00001   0.00001   0.00002   0.00003   0.01761
   D126       3.10120   0.00000  -0.00010  -0.00001  -0.00011   3.10109
   D127       1.06253   0.00000  -0.00007  -0.00003  -0.00010   1.06243
   D128      -1.05892   0.00000  -0.00015   0.00003  -0.00012  -1.05903
   D129      -1.07757   0.00000  -0.00009  -0.00001  -0.00009  -1.07766
   D130      -3.11623   0.00000  -0.00005  -0.00003  -0.00008  -3.11632
   D131       1.04550   0.00000  -0.00013   0.00003  -0.00010   1.04540
   D132       1.01217   0.00000  -0.00009  -0.00001  -0.00010   1.01207
   D133      -1.02649   0.00000  -0.00006  -0.00003  -0.00009  -1.02658
   D134       3.13524   0.00000  -0.00014   0.00003  -0.00010   3.13514
   D135       1.00090   0.00000   0.00054   0.00000   0.00055   1.00145
   D136      -1.08732   0.00000   0.00050   0.00000   0.00050  -1.08682
   D137       3.12095   0.00000   0.00053  -0.00002   0.00052   3.12147
   D138       3.13687   0.00000   0.00047   0.00005   0.00052   3.13739
   D139       1.04864   0.00000   0.00042   0.00005   0.00047   1.04912
   D140      -1.02626   0.00000   0.00046   0.00003   0.00049  -1.02577
   D141      -1.13428   0.00000   0.00049   0.00004   0.00053  -1.13376
   D142       3.06067   0.00000   0.00045   0.00003   0.00048   3.06115
   D143       0.98577   0.00000   0.00048   0.00001   0.00050   0.98627
   D144       1.35092   0.00001   0.00096  -0.00027   0.00068   1.35160
   D145      -1.72104   0.00000   0.00102  -0.00029   0.00073  -1.72031
   D146      -2.81929   0.00000   0.00092  -0.00031   0.00061  -2.81868
   D147       0.39194  -0.00001   0.00099  -0.00033   0.00066   0.39260
   D148      -0.74074   0.00000   0.00099  -0.00030   0.00069  -0.74006
   D149       2.47048   0.00000   0.00105  -0.00032   0.00073   2.47122
   D150      -2.47845   0.00000  -0.00009  -0.00007  -0.00015  -2.47860
   D151       0.59221   0.00001  -0.00015  -0.00005  -0.00020   0.59202
   D152       2.92420   0.00000  -0.00012  -0.00009  -0.00020   2.92400
   D153      -0.00155   0.00000  -0.00020  -0.00005  -0.00024  -0.00179
   D154      -0.14704  -0.00001  -0.00005  -0.00010  -0.00016  -0.14719
   D155      -3.07279  -0.00001  -0.00013  -0.00006  -0.00020  -3.07299
         Item               Value     Threshold  Converged?
 Maximum Force            0.000056     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.006480     0.001800     NO 
 RMS     Displacement     0.001187     0.001200     YES
 Predicted change in Energy=-1.240508D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.246340    0.272106    1.307537
      2          6           0       -5.230582    0.657331    0.182012
      3          6           0       -5.142851   -0.295535   -1.043163
      4          6           0       -3.728168   -0.296698   -1.578717
      5          8           0       -3.180673    0.709589   -2.099798
      6          8           0       -3.047768   -1.456931   -1.375944
      7          6           0       -1.472613    4.614027    1.958651
      8          6           0       -1.470723    4.349870    0.426366
      9          6           0       -0.507778    3.271763    0.008409
     10          6           0       -0.676822    2.078902   -0.679617
     11          7           0        0.857773    3.316294    0.335629
     12          6           0        1.466871    2.185439   -0.129640
     13          7           0        0.558634    1.408905   -0.746706
     14          6           0        5.914527    0.895656    1.911176
     15          6           0        5.881814   -0.495289    1.221704
     16          6           0        4.792336   -0.557101    0.190793
     17          6           0        3.432770   -0.790054    0.315102
     18          7           0        4.979075   -0.197144   -1.153300
     19          6           0        3.767236   -0.207310   -1.792288
     20          7           0        2.810911   -0.557345   -0.917266
     21          1           0       -3.205832    0.326935    0.968435
     22          1           0       -4.444014   -0.747012    1.659109
     23          1           0       -4.359533    0.950399    2.163731
     24          1           0       -6.259401    0.634414    0.564269
     25          1           0       -5.033912    1.683230   -0.155845
     26          1           0       -5.426335   -1.314441   -0.763173
     27          1           0       -5.818238    0.058166   -1.831179
     28          1           0       -1.717577    3.702270    2.516010
     29          1           0       -2.219497    5.376755    2.205514
     30          1           0       -0.500665    4.982653    2.314489
     31          1           0       -2.473169    4.050270    0.103144
     32          1           0       -1.241659    5.286009   -0.103509
     33          1           0       -1.570737    1.675226   -1.135049
     34          1           0        1.313385    4.064285    0.843228
     35          1           0        2.510458    1.959107    0.004954
     36          1           0        6.098281    1.698019    1.185185
     37          1           0        4.964263    1.098662    2.419238
     38          1           0        6.713597    0.932136    2.660612
     39          1           0        5.710281   -1.272549    1.974573
     40          1           0        6.857323   -0.710162    0.765397
     41          1           0        2.862791   -1.109488    1.171701
     42          1           0        5.870814    0.013120   -1.585822
     43          1           0        3.624042    0.026670   -2.835012
     44          8           0       -0.654388   -1.073843   -2.160659
     45          1           0       -2.051770   -1.369472   -1.673825
     46          1           0       -0.879174   -0.485328   -2.913668
     47         29           0        0.844583   -0.544642   -1.158758
     48          6           0       -2.499856   -2.068315    3.746761
     49          1           0       -3.051633   -3.011368    3.855816
     50          1           0       -1.743504   -2.028439    4.541824
     51          1           0       -3.205665   -1.246240    3.913480
     52          6           0       -1.858903   -1.945479    2.349304
     53          1           0       -1.352148   -0.975118    2.262326
     54          1           0       -2.642505   -1.963093    1.584549
     55          6           0       -0.827240   -3.064341    2.010702
     56          1           0       -1.297641   -4.052502    2.091367
     57          1           0        0.017234   -3.026568    2.707308
     58          6           0       -0.311676   -2.822042    0.603101
     59          8           0        0.565724   -1.905944    0.390359
     60          7           0       -0.845261   -3.521641   -0.420272
     61          1           0       -0.645885   -3.233699   -1.376782
     62          1           0       -1.577998   -4.202257   -0.265839
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846116      0.1019280      0.0873703
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.3782710830 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19997 LenP2D=   75314.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.64D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000250   -0.000030   -0.000017 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97489555     A.U. after   15 cycles
            NFock= 15  Conv=0.39D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19997 LenP2D=   75314.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001918    0.000000940   -0.000001255
      3        6           0.000000165    0.000002494    0.000015103
      4        6           0.000021847   -0.000020378   -0.000013449
      5        8          -0.000001845    0.000029979   -0.000011864
      6        8           0.000021644    0.000010373   -0.000020033
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000004832    0.000007479   -0.000002778
      9        6          -0.000013805   -0.000004908   -0.000004192
     10        6           0.000024338    0.000014997   -0.000031736
     11        7           0.000004265    0.000000105   -0.000005954
     12        6          -0.000001881   -0.000000693    0.000012970
     13        7          -0.000023827    0.000013666    0.000004657
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001900   -0.000001967    0.000000027
     16        6           0.000018648    0.000001790   -0.000028223
     17        6          -0.000011074   -0.000002113    0.000007199
     18        7           0.000005104   -0.000013558    0.000021292
     19        6          -0.000016456   -0.000004940   -0.000009318
     20        7           0.000007812    0.000026193    0.000002855
     21        1           0.000007283    0.000000824   -0.000000857
     22        1           0.000000883    0.000004744    0.000000096
     23        1           0.000001298   -0.000000159    0.000002076
     24        1          -0.000000473    0.000000070    0.000000919
     25        1           0.000000640   -0.000001840   -0.000000536
     26        1          -0.000000358   -0.000000093   -0.000000348
     27        1           0.000000491    0.000000193   -0.000000720
     28        1          -0.000000076    0.000000092    0.000000326
     29        1           0.000001098    0.000000407    0.000002022
     30        1          -0.000000652    0.000001626    0.000000920
     31        1          -0.000000310    0.000001749    0.000003069
     32        1          -0.000003455   -0.000000216   -0.000001052
     33        1          -0.000011316   -0.000020426    0.000039302
     34        1          -0.000001621   -0.000000817    0.000000696
     35        1           0.000000094   -0.000002946   -0.000002768
     36        1           0.000001172   -0.000000040    0.000001741
     37        1           0.000000354   -0.000002992   -0.000000269
     38        1           0.000001971   -0.000000206    0.000000124
     39        1          -0.000004953   -0.000000481    0.000003819
     40        1          -0.000004471    0.000002003    0.000004027
     41        1           0.000006414   -0.000004049    0.000003517
     42        1          -0.000003157   -0.000001058   -0.000007627
     43        1           0.000001974    0.000005498    0.000000490
     44        8           0.000071836    0.000054529   -0.000002922
     45        1          -0.000044946    0.000000490    0.000020602
     46        1          -0.000027579   -0.000037679    0.000007606
     47       29          -0.000032531   -0.000048992   -0.000021011
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000142    0.000000101   -0.000000322
     50        1           0.000000892   -0.000000111    0.000000908
     51        1          -0.000000135   -0.000001015    0.000002297
     52        6          -0.000007656    0.000026563    0.000018797
     53        1          -0.000005668   -0.000010599   -0.000003809
     54        1          -0.000001331   -0.000003342   -0.000006444
     55        6           0.000016803   -0.000000454   -0.000005777
     56        1          -0.000005298   -0.000001515    0.000001416
     57        1          -0.000000027   -0.000003466    0.000000280
     58        6          -0.000011590    0.000019987   -0.000019758
     59        8           0.000025090   -0.000019837    0.000044747
     60        7          -0.000006427   -0.000017177   -0.000012782
     61        1           0.000001145    0.000006515   -0.000000379
     62        1           0.000003552   -0.000000167    0.000006000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000071836 RMS     0.000013735

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000043764 RMS     0.000006446
 Search for a local minimum.
 Step number  31 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26   27   28   29
                                                     30   31
 DE= -2.94D-07 DEPred=-1.24D-07 R= 2.37D+00
 Trust test= 2.37D+00 RLast= 1.76D-02 DXMaxT set to 5.65D-01
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00021   0.00039   0.00112   0.00170   0.00228
     Eigenvalues ---    0.00230   0.00232   0.00244   0.00343   0.00430
     Eigenvalues ---    0.00534   0.00681   0.00776   0.01470   0.01513
     Eigenvalues ---    0.01558   0.01789   0.01870   0.01891   0.01992
     Eigenvalues ---    0.02004   0.02146   0.02201   0.02237   0.02284
     Eigenvalues ---    0.02387   0.02483   0.02575   0.02938   0.02999
     Eigenvalues ---    0.03260   0.03327   0.03466   0.03585   0.03857
     Eigenvalues ---    0.03938   0.04048   0.04233   0.04407   0.04549
     Eigenvalues ---    0.04592   0.04716   0.04829   0.04999   0.05149
     Eigenvalues ---    0.05316   0.05339   0.05348   0.05379   0.05404
     Eigenvalues ---    0.05406   0.05490   0.05520   0.05534   0.05558
     Eigenvalues ---    0.05579   0.05726   0.06070   0.08115   0.08285
     Eigenvalues ---    0.08605   0.08647   0.08976   0.09117   0.09310
     Eigenvalues ---    0.09549   0.10511   0.11514   0.12089   0.12319
     Eigenvalues ---    0.12407   0.12470   0.12576   0.12893   0.12938
     Eigenvalues ---    0.13257   0.14885   0.15507   0.15769   0.15965
     Eigenvalues ---    0.15984   0.15992   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16005
     Eigenvalues ---    0.16006   0.16008   0.16019   0.16029   0.16047
     Eigenvalues ---    0.16079   0.16180   0.16239   0.16720   0.18802
     Eigenvalues ---    0.19951   0.20472   0.21646   0.21919   0.22131
     Eigenvalues ---    0.22273   0.22738   0.22836   0.23102   0.23231
     Eigenvalues ---    0.23547   0.23948   0.24889   0.25077   0.26022
     Eigenvalues ---    0.26700   0.27308   0.27475   0.27576   0.28043
     Eigenvalues ---    0.28350   0.30189   0.30531   0.30937   0.31742
     Eigenvalues ---    0.32028   0.33731   0.33840   0.33883   0.33889
     Eigenvalues ---    0.33893   0.33908   0.33933   0.33935   0.33964
     Eigenvalues ---    0.33994   0.34040   0.34059   0.34081   0.34099
     Eigenvalues ---    0.34115   0.34122   0.34131   0.34148   0.34155
     Eigenvalues ---    0.34239   0.34292   0.34350   0.34498   0.35897
     Eigenvalues ---    0.35976   0.36212   0.36363   0.36484   0.38623
     Eigenvalues ---    0.40072   0.41045   0.42565   0.42801   0.44814
     Eigenvalues ---    0.45274   0.45452   0.45585   0.45657   0.45775
     Eigenvalues ---    0.48493   0.49622   0.49938   0.50599   0.54307
     Eigenvalues ---    0.54551   0.56217   0.71260   0.757241000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-3.10338176D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56240   -0.25466   -0.69731    0.28353    0.10604
 Iteration  1 RMS(Cart)=  0.00073782 RMS(Int)=  0.00000078
 Iteration  2 RMS(Cart)=  0.00000073 RMS(Int)=  0.00000074
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00001   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00001   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301   0.00000   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00001   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00000   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066  -0.00001   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00000   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00001   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00000   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00001   0.00000   0.00000   0.00000   6.94882
    R1        2.91774   0.00000  -0.00003   0.00001  -0.00002   2.91772
    R2        2.07066   0.00001  -0.00001   0.00001   0.00000   2.07065
    R3        2.07119   0.00000   0.00001   0.00000   0.00001   2.07120
    R4        2.07523   0.00000   0.00001   0.00000   0.00001   2.07523
    R5        2.93772   0.00000   0.00007  -0.00001   0.00006   2.93778
    R6        2.07450   0.00000   0.00000   0.00000   0.00000   2.07450
    R7        2.07465   0.00000   0.00001   0.00000   0.00000   2.07466
    R8        2.85852   0.00001  -0.00002   0.00002   0.00000   2.85852
    R9        2.06744   0.00000   0.00000   0.00000   0.00000   2.06743
   R10        2.07201   0.00000  -0.00002   0.00000  -0.00002   2.07199
   R11        2.37827   0.00000   0.00001  -0.00001   0.00000   2.37828
   R12        2.57045  -0.00001  -0.00001   0.00000  -0.00001   2.57044
   R13        5.13613   0.00000  -0.00157   0.00203   0.00046   5.13659
   R14        1.97148  -0.00003  -0.00018  -0.00003  -0.00021   1.97127
   R15        2.93831   0.00000   0.00000   0.00001   0.00001   2.93833
   R16        2.07178   0.00000   0.00000   0.00000   0.00000   2.07178
   R17        2.07055   0.00000   0.00000   0.00000   0.00000   2.07055
   R18        2.07628   0.00000   0.00000   0.00000   0.00000   2.07628
   R19        2.84356   0.00000   0.00000  -0.00001  -0.00001   2.84355
   R20        2.06934   0.00000   0.00000   0.00000   0.00000   2.06934
   R21        2.07835   0.00000   0.00000   0.00000   0.00000   2.07835
   R22        2.62180   0.00000   0.00000   0.00000  -0.00001   2.62180
   R23        2.65490   0.00000  -0.00001   0.00001   0.00000   2.65490
   R24        2.65891   0.00000   0.00002  -0.00002   0.00000   2.65891
   R25        2.04358   0.00000  -0.00001   0.00000  -0.00002   2.04356
   R26        2.58161   0.00000   0.00000   0.00000  -0.00001   2.58160
   R27        1.91295   0.00000   0.00000   0.00000   0.00000   1.91295
   R28        2.54143   0.00000   0.00000   0.00001   0.00001   2.54144
   R29        2.03391   0.00000   0.00000   0.00000   0.00000   2.03390
   R30        3.81140   0.00001   0.00011   0.00000   0.00011   3.81150
   R31        2.93435   0.00001   0.00002   0.00000   0.00002   2.93438
   R32        2.07407   0.00000   0.00000   0.00000   0.00000   2.07407
   R33        2.07211   0.00000   0.00000   0.00000   0.00000   2.07211
   R34        2.07138   0.00000   0.00000   0.00000   0.00000   2.07138
   R35        2.83683   0.00000  -0.00001   0.00000  -0.00001   2.83682
   R36        2.07041   0.00000   0.00000   0.00000   0.00000   2.07041
   R37        2.07526  -0.00001   0.00000  -0.00001  -0.00001   2.07526
   R38        2.61721   0.00001   0.00001   0.00001   0.00002   2.61723
   R39        2.65305  -0.00001  -0.00005  -0.00001  -0.00006   2.65299
   R40        2.64534   0.00000   0.00000  -0.00001  -0.00001   2.64533
   R41        2.03589   0.00000   0.00000   0.00000   0.00000   2.03589
   R42        2.58897   0.00001   0.00002   0.00001   0.00003   2.58900
   R43        1.91459   0.00000   0.00000   0.00000   0.00000   1.91459
   R44        2.53727   0.00000   0.00000   0.00000   0.00000   2.53726
   R45        2.03751   0.00000   0.00000   0.00000   0.00000   2.03751
   R46        3.74382   0.00000  -0.00006   0.00002  -0.00003   3.74378
   R47        2.85160   0.00001   0.00055   0.00002   0.00056   2.85216
   R48        1.85530  -0.00002  -0.00001  -0.00002  -0.00003   1.85528
   R49        3.55086  -0.00004  -0.00014   0.00002  -0.00012   3.55074
   R50        3.93257   0.00001   0.00014  -0.00013   0.00001   3.93258
   R51        2.07500   0.00000   0.00000   0.00000   0.00000   2.07500
   R52        2.07507   0.00000   0.00000   0.00000   0.00000   2.07507
   R53        2.07162   0.00000   0.00000   0.00000   0.00000   2.07162
   R54        2.91459  -0.00001   0.00000  -0.00002  -0.00002   2.91457
   R55        2.07523  -0.00001   0.00000  -0.00001  -0.00001   2.07522
   R56        2.06939   0.00001   0.00000   0.00000   0.00000   2.06939
   R57        2.94629   0.00001   0.00003   0.00001   0.00004   2.94634
   R58        2.07375   0.00000   0.00000   0.00000   0.00000   2.07375
   R59        2.06994   0.00000  -0.00001   0.00000  -0.00001   2.06993
   R60        2.86956   0.00000   0.00000  -0.00001   0.00000   2.86956
   R61        2.43058  -0.00001  -0.00006   0.00003  -0.00004   2.43054
   R62        2.55039   0.00001   0.00003  -0.00001   0.00002   2.55041
   R63        1.92490   0.00000  -0.00001   0.00002   0.00001   1.92491
   R64        1.91226   0.00000   0.00000   0.00000   0.00000   1.91226
    A1        1.94685   0.00000   0.00006  -0.00002   0.00005   1.94689
    A2        1.92928   0.00000   0.00000  -0.00001   0.00000   1.92927
    A3        1.92680   0.00000  -0.00002   0.00001  -0.00001   1.92679
    A4        1.89342   0.00000  -0.00006   0.00002  -0.00004   1.89339
    A5        1.88415   0.00000   0.00003  -0.00001   0.00001   1.88417
    A6        1.88141   0.00000  -0.00002   0.00001  -0.00001   1.88139
    A7        1.96666   0.00000   0.00008  -0.00002   0.00006   1.96672
    A8        1.91599   0.00000  -0.00001   0.00000  -0.00002   1.91597
    A9        1.92121   0.00000   0.00003   0.00000   0.00002   1.92123
   A10        1.89075   0.00000  -0.00003   0.00001  -0.00002   1.89073
   A11        1.89666   0.00000  -0.00005   0.00001  -0.00004   1.89661
   A12        1.86978   0.00000  -0.00001   0.00000   0.00000   1.86978
   A13        1.90951   0.00000  -0.00006   0.00002  -0.00004   1.90947
   A14        1.93321   0.00000  -0.00002   0.00000  -0.00002   1.93319
   A15        1.91126   0.00000  -0.00007   0.00001  -0.00006   1.91120
   A16        1.90946   0.00000   0.00004  -0.00001   0.00003   1.90949
   A17        1.89850   0.00000   0.00003  -0.00001   0.00003   1.89853
   A18        1.90155   0.00000   0.00008  -0.00002   0.00006   1.90161
   A19        2.15655   0.00000  -0.00001   0.00000  -0.00001   2.15654
   A20        1.99950  -0.00001  -0.00005  -0.00002  -0.00007   1.99943
   A21        2.12484   0.00001   0.00006   0.00001   0.00007   2.12491
   A22        1.71210  -0.00002   0.00009  -0.00025  -0.00016   1.71193
   A23        1.94280   0.00001   0.00014   0.00004   0.00019   1.94298
   A24        1.93904   0.00000   0.00000  -0.00001  -0.00001   1.93904
   A25        1.91890   0.00000  -0.00001   0.00000   0.00000   1.91890
   A26        1.95528   0.00000  -0.00001   0.00000  -0.00001   1.95527
   A27        1.88817   0.00000   0.00001   0.00000   0.00001   1.88817
   A28        1.88812   0.00000  -0.00001   0.00000  -0.00001   1.88812
   A29        1.87181   0.00000   0.00002   0.00000   0.00002   1.87183
   A30        1.97819  -0.00001   0.00001  -0.00004  -0.00003   1.97816
   A31        1.91372   0.00000   0.00001  -0.00001   0.00000   1.91372
   A32        1.90756   0.00000  -0.00001   0.00002   0.00001   1.90756
   A33        1.88369   0.00001   0.00001   0.00001   0.00001   1.88370
   A34        1.92063   0.00000  -0.00001   0.00002   0.00001   1.92064
   A35        1.85598   0.00000   0.00000   0.00000   0.00000   1.85598
   A36        2.31282   0.00001  -0.00002   0.00002   0.00000   2.31282
   A37        2.13484  -0.00001   0.00002  -0.00002   0.00000   2.13484
   A38        1.83504   0.00000   0.00000   0.00000   0.00000   1.83504
   A39        1.90294   0.00000   0.00001   0.00000   0.00001   1.90295
   A40        2.25301   0.00000  -0.00009   0.00001  -0.00009   2.25292
   A41        2.12702   0.00000   0.00008  -0.00001   0.00007   2.12710
   A42        1.90477   0.00000   0.00000  -0.00001   0.00000   1.90477
   A43        2.18668   0.00000   0.00002   0.00000   0.00001   2.18670
   A44        2.19169   0.00000  -0.00002   0.00001  -0.00001   2.19168
   A45        1.91041   0.00000   0.00001   0.00000   0.00001   1.91043
   A46        2.16976   0.00000   0.00000   0.00001   0.00001   2.16978
   A47        2.20281   0.00000  -0.00001  -0.00001  -0.00002   2.20278
   A48        1.87146   0.00000  -0.00002   0.00000  -0.00002   1.87144
   A49        2.20862   0.00001   0.00000  -0.00006  -0.00006   2.20855
   A50        2.16188  -0.00001   0.00000   0.00000   0.00000   2.16188
   A51        1.94408   0.00000   0.00000   0.00001   0.00001   1.94409
   A52        1.93191   0.00000  -0.00003   0.00000  -0.00003   1.93188
   A53        1.92704   0.00000   0.00000   0.00000   0.00000   1.92703
   A54        1.89255   0.00000   0.00002   0.00000   0.00002   1.89257
   A55        1.88165   0.00000  -0.00001   0.00000  -0.00001   1.88164
   A56        1.88473   0.00000   0.00001   0.00000   0.00001   1.88475
   A57        1.93595   0.00000  -0.00002   0.00000  -0.00002   1.93593
   A58        1.91099   0.00000  -0.00002   0.00000  -0.00003   1.91096
   A59        1.91883   0.00000   0.00001   0.00000   0.00001   1.91884
   A60        1.90611   0.00000  -0.00008  -0.00001  -0.00008   1.90602
   A61        1.92973   0.00000   0.00009   0.00001   0.00009   1.92982
   A62        1.86063   0.00000   0.00002   0.00001   0.00003   1.86065
   A63        2.28859  -0.00002  -0.00015  -0.00002  -0.00018   2.28841
   A64        2.15360   0.00002   0.00014   0.00001   0.00015   2.15375
   A65        1.83343   0.00000   0.00000   0.00001   0.00001   1.83345
   A66        1.90615   0.00000   0.00000   0.00000  -0.00001   1.90615
   A67        2.26606  -0.00001  -0.00004  -0.00001  -0.00006   2.26601
   A68        2.11091   0.00001   0.00005   0.00001   0.00006   2.11097
   A69        1.90389   0.00000   0.00001  -0.00002  -0.00001   1.90389
   A70        2.18829   0.00001   0.00002   0.00003   0.00005   2.18833
   A71        2.19071  -0.00001  -0.00003  -0.00001  -0.00004   2.19067
   A72        1.90498   0.00000  -0.00001   0.00002   0.00000   1.90498
   A73        2.17356   0.00000   0.00001  -0.00002  -0.00001   2.17355
   A74        2.20463   0.00000   0.00001   0.00000   0.00001   2.20464
   A75        1.87618   0.00000   0.00000  -0.00001  -0.00001   1.87618
   A76        2.15231   0.00001  -0.00010   0.00004  -0.00006   2.15224
   A77        2.24698  -0.00001   0.00014  -0.00002   0.00012   2.24711
   A78        1.72426  -0.00001  -0.00044   0.00012  -0.00033   1.72393
   A79        2.24194  -0.00001   0.00015   0.00006   0.00021   2.24215
   A80        2.00731   0.00002   0.00013   0.00005   0.00018   2.00748
   A81        1.80056   0.00002   0.00106  -0.00070   0.00036   1.80091
   A82        1.69312   0.00001   0.00007  -0.00002   0.00005   1.69317
   A83        1.84276  -0.00001  -0.00042   0.00001  -0.00041   1.84234
   A84        2.05163   0.00000   0.00036   0.00021   0.00058   2.05221
   A85        2.59627   0.00000   0.00025  -0.00007   0.00018   2.59644
   A86        1.60887  -0.00001   0.00002  -0.00002   0.00000   1.60887
   A87        1.67678   0.00001  -0.00002   0.00001  -0.00001   1.67677
   A88        1.88116   0.00000   0.00000   0.00000   0.00000   1.88116
   A89        1.88116   0.00000   0.00000   0.00000   0.00000   1.88116
   A90        1.94681   0.00000   0.00000   0.00000   0.00000   1.94681
   A91        1.88192   0.00000   0.00001   0.00000   0.00000   1.88192
   A92        1.94647   0.00000   0.00000   0.00001   0.00000   1.94647
   A93        1.92371   0.00000  -0.00001   0.00000  -0.00001   1.92371
   A94        1.91124   0.00000  -0.00002   0.00002   0.00000   1.91124
   A95        1.91145   0.00001   0.00002  -0.00001   0.00001   1.91147
   A96        1.99831  -0.00001   0.00001   0.00002   0.00002   1.99833
   A97        1.86409   0.00000   0.00002   0.00000   0.00002   1.86411
   A98        1.88764   0.00000  -0.00002   0.00000  -0.00001   1.88762
   A99        1.88629   0.00000  -0.00001  -0.00003  -0.00004   1.88624
   A100       1.92474   0.00000  -0.00005   0.00000  -0.00005   1.92469
   A101       1.92546   0.00000   0.00001   0.00002   0.00003   1.92549
   A102       1.88753   0.00001  -0.00003  -0.00004  -0.00007   1.88747
   A103       1.89102   0.00000   0.00003  -0.00001   0.00002   1.89104
   A104       1.93623   0.00000   0.00004   0.00001   0.00005   1.93629
   A105       1.89891   0.00000  -0.00001   0.00002   0.00001   1.89892
   A106       2.09276  -0.00002   0.00000  -0.00005  -0.00005   2.09271
   A107       2.07824   0.00001  -0.00001   0.00004   0.00002   2.07826
   A108       2.11004   0.00001   0.00000   0.00002   0.00002   2.11007
   A109       2.31918  -0.00004  -0.00001  -0.00015  -0.00016   2.31902
   A110       2.08074   0.00000  -0.00001  -0.00003  -0.00004   2.08070
   A111       2.11673   0.00000   0.00001  -0.00002   0.00000   2.11672
   A112       2.06595   0.00001   0.00001   0.00004   0.00004   2.06600
   A113       3.02013   0.00000  -0.00032   0.00030  -0.00002   3.02012
   A114       3.14673   0.00001   0.00002   0.00002   0.00004   3.14677
    D1        1.07479   0.00000  -0.00011   0.00011   0.00000   1.07479
    D2       -3.09947   0.00000  -0.00011   0.00011   0.00000  -3.09947
    D3       -1.04538   0.00000  -0.00011   0.00011   0.00000  -1.04538
    D4       -1.03346   0.00000  -0.00008   0.00010   0.00002  -1.03344
    D5        1.07546   0.00000  -0.00009   0.00011   0.00002   1.07548
    D6        3.12955   0.00000  -0.00009   0.00011   0.00002   3.12957
    D7       -3.11353   0.00000  -0.00005   0.00009   0.00004  -3.11349
    D8       -1.00461   0.00000  -0.00005   0.00010   0.00004  -1.00456
    D9        1.04948   0.00000  -0.00006   0.00010   0.00004   1.04952
   D10       -1.00517   0.00000   0.00005   0.00000   0.00005  -1.00512
   D11        1.10114   0.00000   0.00004   0.00001   0.00005   1.10119
   D12       -3.08444   0.00000   0.00009  -0.00001   0.00008  -3.08436
   D13       -3.12847   0.00000   0.00004   0.00001   0.00005  -3.12842
   D14       -1.02216   0.00000   0.00004   0.00001   0.00005  -1.02211
   D15        1.07545   0.00000   0.00008   0.00000   0.00008   1.07553
   D16        1.12888   0.00000   0.00010  -0.00001   0.00009   1.12897
   D17       -3.04799   0.00000   0.00009   0.00000   0.00009  -3.04790
   D18       -0.95038   0.00000   0.00013  -0.00002   0.00012  -0.95027
   D19       -1.14738   0.00000  -0.00066   0.00013  -0.00052  -1.14791
   D20        1.92240   0.00000  -0.00070   0.00003  -0.00067   1.92173
   D21        3.01509   0.00000  -0.00062   0.00013  -0.00049   3.01460
   D22       -0.19831   0.00000  -0.00066   0.00003  -0.00064  -0.19894
   D23        0.93976   0.00000  -0.00075   0.00015  -0.00060   0.93916
   D24       -2.27364   0.00000  -0.00080   0.00005  -0.00075  -2.27439
   D25       -3.03648   0.00000  -0.00042  -0.00001  -0.00043  -3.03691
   D26        0.18192   0.00000  -0.00037   0.00010  -0.00027   0.18166
   D27       -3.03838   0.00001   0.00023   0.00019   0.00042  -3.03797
   D28        0.03285   0.00001   0.00018   0.00009   0.00027   0.03312
   D29       -0.71278  -0.00001   0.00076  -0.00063   0.00013  -0.71265
   D30       -0.61922  -0.00001   0.00091  -0.00089   0.00002  -0.61920
   D31        1.64173   0.00001   0.00062  -0.00053   0.00009   1.64182
   D32       -1.01181   0.00000  -0.00008   0.00000  -0.00008  -1.01189
   D33        1.09423   0.00000  -0.00006  -0.00002  -0.00009   1.09414
   D34        3.12230   0.00000  -0.00007  -0.00001  -0.00008   3.12221
   D35       -3.10142   0.00000  -0.00009   0.00000  -0.00008  -3.10151
   D36       -0.99538   0.00000  -0.00007  -0.00002  -0.00009  -0.99547
   D37        1.03268   0.00000  -0.00007  -0.00001  -0.00008   1.03260
   D38        1.10222   0.00000  -0.00009   0.00000  -0.00010   1.10212
   D39       -3.07492   0.00000  -0.00008  -0.00003  -0.00011  -3.07503
   D40       -1.04686   0.00000  -0.00008  -0.00002  -0.00010  -1.04696
   D41        2.14370   0.00000  -0.00023  -0.00043  -0.00065   2.14305
   D42       -0.95916   0.00000  -0.00026  -0.00031  -0.00057  -0.95973
   D43        0.02076   0.00000  -0.00025  -0.00039  -0.00064   0.02012
   D44       -3.08210   0.00000  -0.00028  -0.00028  -0.00056  -3.08266
   D45       -1.99762   0.00000  -0.00024  -0.00041  -0.00065  -1.99827
   D46        1.18270   0.00000  -0.00028  -0.00030  -0.00057   1.18213
   D47       -3.09200   0.00000  -0.00001   0.00011   0.00010  -3.09189
   D48        0.07188   0.00000   0.00000   0.00007   0.00007   0.07195
   D49        0.01569   0.00000   0.00002   0.00001   0.00003   0.01572
   D50       -3.10362   0.00000   0.00003  -0.00003   0.00000  -3.10362
   D51        3.10112   0.00000   0.00001  -0.00019  -0.00018   3.10095
   D52       -0.03102   0.00000   0.00000  -0.00013  -0.00012  -0.03115
   D53       -0.01090   0.00000  -0.00002  -0.00010  -0.00011  -0.01101
   D54        3.14014   0.00000  -0.00002  -0.00004  -0.00006   3.14008
   D55       -0.01502   0.00000  -0.00002   0.00008   0.00007  -0.01495
   D56        2.82890   0.00000  -0.00010  -0.00013  -0.00023   2.82867
   D57        3.10621   0.00000  -0.00003   0.00012   0.00009   3.10630
   D58       -0.33306   0.00000  -0.00012  -0.00009  -0.00020  -0.33326
   D59        0.19723  -0.00001  -0.00865  -0.00465  -0.01330   0.18393
   D60        0.00184   0.00000   0.00001   0.00015   0.00016   0.00200
   D61       -3.11934   0.00000  -0.00007   0.00002  -0.00005  -3.11940
   D62        3.13395   0.00000   0.00001   0.00010   0.00011   3.13406
   D63        0.01277   0.00000  -0.00006  -0.00004  -0.00010   0.01266
   D64        0.00797   0.00000   0.00001  -0.00014  -0.00014   0.00783
   D65       -2.84589   0.00000   0.00009   0.00007   0.00016  -2.84573
   D66        3.12867   0.00000   0.00008   0.00000   0.00008   3.12875
   D67        0.27481   0.00000   0.00017   0.00021   0.00038   0.27519
   D68       -3.08409  -0.00001   0.00042   0.00041   0.00083  -3.08325
   D69        0.43782   0.00000   0.00042   0.00052   0.00094   0.43877
   D70       -1.40569  -0.00001   0.00055   0.00041   0.00096  -1.40473
   D71       -0.28663   0.00000   0.00032   0.00016   0.00049  -0.28614
   D72       -3.04790   0.00000   0.00032   0.00027   0.00060  -3.04731
   D73        1.39177  -0.00001   0.00044   0.00017   0.00061   1.39238
   D74       -1.04986   0.00000  -0.00003  -0.00002  -0.00005  -1.04991
   D75        3.12848   0.00000   0.00009  -0.00001   0.00009   3.12857
   D76        1.08990   0.00000   0.00007  -0.00001   0.00006   1.08996
   D77        1.05723   0.00000  -0.00003  -0.00001  -0.00004   1.05719
   D78       -1.04762   0.00000   0.00010   0.00000   0.00010  -1.04752
   D79       -3.08620   0.00000   0.00008  -0.00001   0.00007  -3.08613
   D80       -3.13991   0.00000  -0.00003  -0.00002  -0.00004  -3.13996
   D81        1.03842   0.00000   0.00010   0.00000   0.00009   1.03852
   D82       -1.00016   0.00000   0.00008  -0.00001   0.00007  -1.00009
   D83       -1.42334   0.00000  -0.00006  -0.00008  -0.00014  -1.42348
   D84        1.56578   0.00000  -0.00015  -0.00014  -0.00029   1.56550
   D85        0.68439   0.00000  -0.00015  -0.00009  -0.00024   0.68415
   D86       -2.60967   0.00000  -0.00024  -0.00015  -0.00039  -2.61006
   D87        2.72642   0.00000  -0.00013  -0.00008  -0.00021   2.72622
   D88       -0.56764   0.00000  -0.00021  -0.00014  -0.00035  -0.56799
   D89        2.99490   0.00000  -0.00008  -0.00005  -0.00013   2.99477
   D90       -0.15835   0.00000  -0.00020  -0.00007  -0.00026  -0.15861
   D91       -0.01500   0.00000  -0.00002   0.00000  -0.00002  -0.01502
   D92        3.11493   0.00000  -0.00013  -0.00002  -0.00015   3.11478
   D93       -3.01381   0.00001   0.00005   0.00011   0.00016  -3.01366
   D94        0.15280   0.00000   0.00001   0.00008   0.00009   0.15289
   D95        0.00903   0.00000  -0.00003   0.00006   0.00003   0.00906
   D96       -3.10754   0.00000  -0.00007   0.00003  -0.00004  -3.10758
   D97        0.01576   0.00000   0.00006  -0.00006   0.00000   0.01576
   D98       -3.00307   0.00000  -0.00028  -0.00018  -0.00046  -3.00353
   D99       -3.11540   0.00000   0.00017  -0.00005   0.00012  -3.11528
   D100       0.14896   0.00000  -0.00018  -0.00016  -0.00033   0.14862
   D101       0.00050   0.00000   0.00007  -0.00010  -0.00003   0.00047
   D102      -3.13605   0.00000   0.00012  -0.00006   0.00006  -3.13599
   D103       3.11702   0.00000   0.00011  -0.00007   0.00004   3.11707
   D104      -0.01953   0.00000   0.00017  -0.00004   0.00013  -0.01940
   D105      -0.00983   0.00000  -0.00008   0.00010   0.00002  -0.00982
   D106       3.00018   0.00001   0.00026   0.00023   0.00049   3.00067
   D107       3.12660   0.00000  -0.00014   0.00006  -0.00007   3.12653
   D108      -0.14656   0.00001   0.00021   0.00019   0.00040  -0.14617
   D109       1.54320   0.00000   0.00010   0.00023   0.00034   1.54354
   D110      -2.35900  -0.00001  -0.00040   0.00008  -0.00032  -2.35932
   D111      -0.51805   0.00000  -0.00028   0.00003  -0.00025  -0.51830
   D112      -1.44809   0.00000  -0.00030   0.00009  -0.00021  -1.44830
   D113       0.93289  -0.00001  -0.00080  -0.00006  -0.00086   0.93203
   D114       2.77385   0.00000  -0.00068  -0.00012  -0.00079   2.77305
   D115       0.53168   0.00001  -0.00046   0.00036  -0.00010   0.53159
   D116      -1.91256   0.00001  -0.00036   0.00013  -0.00022  -1.91279
   D117      -1.33736   0.00000  -0.00040   0.00021  -0.00019  -1.33755
   D118       2.59418   0.00001   0.00001   0.00037   0.00038   2.59457
   D119       0.77159   0.00000  -0.00014   0.00044   0.00031   0.77189
   D120       0.85938   0.00000  -0.00082   0.00054  -0.00028   0.85910
   D121      -1.49226   0.00001  -0.00041   0.00070   0.00029  -1.49197
   D122       2.96833   0.00000  -0.00056   0.00077   0.00021   2.96854
   D123       1.95687  -0.00001  -0.00039   0.00002  -0.00037   1.95650
   D124      -2.59726   0.00000  -0.00026   0.00002  -0.00025  -2.59751
   D125       0.01761   0.00000   0.00000  -0.00006  -0.00006   0.01754
   D126       3.10109   0.00000  -0.00013   0.00007  -0.00006   3.10102
   D127       1.06243   0.00000  -0.00015   0.00005  -0.00010   1.06234
   D128      -1.05903   0.00000  -0.00016   0.00009  -0.00007  -1.05910
   D129      -1.07766   0.00000  -0.00013   0.00007  -0.00006  -1.07772
   D130      -3.11632   0.00000  -0.00015   0.00006  -0.00010  -3.11641
   D131       1.04540   0.00000  -0.00016   0.00010  -0.00007   1.04533
   D132       1.01207   0.00000  -0.00013   0.00007  -0.00006   1.01201
   D133      -1.02658   0.00000  -0.00015   0.00006  -0.00009  -1.02667
   D134       3.13514   0.00000  -0.00016   0.00010  -0.00006   3.13507
   D135       1.00145   0.00000   0.00065  -0.00005   0.00059   1.00204
   D136      -1.08682   0.00000   0.00063  -0.00006   0.00057  -1.08625
   D137       3.12147   0.00000   0.00065  -0.00007   0.00058   3.12206
   D138       3.13739   0.00000   0.00061  -0.00002   0.00059   3.13798
   D139       1.04912   0.00000   0.00059  -0.00002   0.00057   1.04969
   D140      -1.02577   0.00000   0.00061  -0.00003   0.00058  -1.02519
   D141      -1.13376   0.00000   0.00062  -0.00003   0.00059  -1.13317
   D142       3.06115   0.00000   0.00060  -0.00003   0.00057   3.06173
   D143       0.98627   0.00000   0.00062  -0.00004   0.00058   0.98685
   D144       1.35160   0.00000   0.00047  -0.00020   0.00027   1.35187
   D145      -1.72031   0.00000   0.00057  -0.00031   0.00026  -1.72004
   D146      -2.81868   0.00000   0.00042  -0.00022   0.00020  -2.81848
   D147       0.39260   0.00000   0.00052  -0.00033   0.00019   0.39279
   D148      -0.74006   0.00000   0.00047  -0.00021   0.00027  -0.73979
   D149       2.47122   0.00000   0.00058  -0.00032   0.00026   2.47148
   D150      -2.47860  -0.00001   0.00028  -0.00024   0.00004  -2.47856
   D151       0.59202   0.00000   0.00018  -0.00013   0.00005   0.59206
   D152       2.92400   0.00000  -0.00013  -0.00007  -0.00020   2.92381
   D153      -0.00179   0.00000  -0.00020  -0.00001  -0.00021  -0.00200
   D154      -0.14719   0.00000  -0.00002  -0.00018  -0.00020  -0.14740
   D155      -3.07299   0.00000  -0.00010  -0.00012  -0.00021  -3.07320
         Item               Value     Threshold  Converged?
 Maximum Force            0.000044     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.003493     0.001800     NO 
 RMS     Displacement     0.000738     0.001200     YES
 Predicted change in Energy=-8.054339D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.245969    0.271039    1.307939
      2          6           0       -5.230452    0.657078    0.182917
      3          6           0       -5.143186   -0.294982   -1.042957
      4          6           0       -3.728622   -0.295966   -1.578829
      5          8           0       -3.181299    0.710462   -2.099826
      6          8           0       -3.048137   -1.456176   -1.376246
      7          6           0       -1.472699    4.613110    1.959997
      8          6           0       -1.471251    4.349554    0.427602
      9          6           0       -0.508177    3.271843    0.008943
     10          6           0       -0.677251    2.078881   -0.678896
     11          7           0        0.857590    3.316921    0.335175
     12          6           0        1.466756    2.186212   -0.130345
     13          7           0        0.558402    1.409330   -0.746815
     14          6           0        5.914869    0.895607    1.911034
     15          6           0        5.881764   -0.495479    1.221841
     16          6           0        4.792427   -0.557080    0.190779
     17          6           0        3.432792   -0.789661    0.315149
     18          7           0        4.979224   -0.197189   -1.153293
     19          6           0        3.767341   -0.206994   -1.792239
     20          7           0        2.810950   -0.556771   -0.917187
     21          1           0       -3.205526    0.325972    0.968655
     22          1           0       -4.443641   -0.748295    1.658894
     23          1           0       -4.358919    0.948777    2.164608
     24          1           0       -6.259171    0.634010    0.565436
     25          1           0       -5.033788    1.683174   -0.154350
     26          1           0       -5.426766   -1.314025   -0.763571
     27          1           0       -5.818710    0.059426   -1.830526
     28          1           0       -1.717339    3.701093    2.517070
     29          1           0       -2.219628    5.375622    2.207392
     30          1           0       -0.500689    4.981735    2.315665
     31          1           0       -2.473730    4.049833    0.104597
     32          1           0       -1.242591    5.285952   -0.101990
     33          1           0       -1.571378    1.674909   -1.133628
     34          1           0        1.313301    4.065133    0.842362
     35          1           0        2.510527    1.960286    0.003487
     36          1           0        6.099080    1.697753    1.184922
     37          1           0        4.964572    1.099052    2.418856
     38          1           0        6.713803    0.931938    2.660622
     39          1           0        5.709689   -1.272487    1.974849
     40          1           0        6.857296   -0.710864    0.765834
     41          1           0        2.862831   -1.109052    1.171775
     42          1           0        5.870984    0.012866   -1.585876
     43          1           0        3.624195    0.026975   -2.834971
     44          8           0       -0.654421   -1.073045   -2.160517
     45          1           0       -2.052174   -1.368732   -1.673866
     46          1           0       -0.879359   -0.484393   -2.913355
     47         29           0        0.844632   -0.544285   -1.158624
     48          6           0       -2.499044   -2.069818    3.746427
     49          1           0       -3.050592   -3.012979    3.855706
     50          1           0       -1.742371   -2.029797    4.541179
     51          1           0       -3.204945   -1.247882    3.913437
     52          6           0       -1.858700   -1.946853    2.348715
     53          1           0       -1.352228   -0.976371    2.261513
     54          1           0       -2.642597   -1.964714    1.584269
     55          6           0       -0.826869   -3.065459    2.009682
     56          1           0       -1.297183   -4.053693    2.089982
     57          1           0        0.017619   -3.027855    2.706275
     58          6           0       -0.311405   -2.822475    0.602163
     59          8           0        0.566045   -1.906346    0.389883
     60          7           0       -0.845119   -3.521493   -0.421552
     61          1           0       -0.645905   -3.232923   -1.377911
     62          1           0       -1.577773   -4.202260   -0.267404
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846055      0.1019257      0.0873653
 Standard basis: LANL2DZ (5D, 7F)
 There are   335 symmetry adapted cartesian basis functions of A   symmetry.
 There are   333 symmetry adapted basis functions of A   symmetry.
   333 basis functions,   863 primitive gaussians,   335 cartesian basis functions
   114 alpha electrons      113 beta electrons
       nuclear repulsion energy      3161.3381360939 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19997 LenP2D=   75314.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   333 RedAO= T EigKep=  1.64D-03  NBF=   333
 NBsUse=   333 1.00D-06 EigRej= -1.00D+00 NBFU=   333
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000135   -0.000026   -0.000025 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1476.97489568     A.U. after   14 cycles
            NFock= 14  Conv=0.42D-08     -V/T= 2.0548
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22366 NPrTT=  156834 LenC2=   19997 LenP2D=   75314.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000004633   -0.000000688   -0.000011502
      3        6           0.000002856    0.000008193    0.000020829
      4        6           0.000011391   -0.000000936   -0.000006317
      5        8           0.000002991    0.000010401   -0.000007972
      6        8           0.000003718   -0.000006830   -0.000007788
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000004886    0.000008543   -0.000002300
      9        6          -0.000011324   -0.000002045   -0.000009958
     10        6           0.000020960    0.000017325   -0.000023795
     11        7           0.000002689   -0.000005100    0.000008085
     12        6           0.000005695    0.000003842   -0.000012351
     13        7          -0.000020415    0.000001470    0.000029987
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000146    0.000001541    0.000001885
     16        6          -0.000000689   -0.000002326   -0.000004986
     17        6           0.000002752   -0.000003611    0.000000057
     18        7           0.000001128   -0.000002080    0.000006525
     19        6          -0.000010988   -0.000008263   -0.000010907
     20        7           0.000010267    0.000014956    0.000011039
     21        1           0.000006485    0.000002711   -0.000002116
     22        1           0.000000228    0.000007506   -0.000002568
     23        1           0.000002601   -0.000000054    0.000000238
     24        1          -0.000000287    0.000000235   -0.000000432
     25        1           0.000000955   -0.000000756    0.000002097
     26        1          -0.000000135   -0.000001040   -0.000001383
     27        1          -0.000001220   -0.000002809   -0.000004128
     28        1          -0.000000235   -0.000000433    0.000000262
     29        1           0.000001292    0.000000053    0.000002681
     30        1          -0.000000985    0.000001921    0.000001120
     31        1          -0.000000689    0.000001308    0.000002895
     32        1          -0.000003717   -0.000001130   -0.000000635
     33        1          -0.000004223   -0.000018952    0.000025276
     34        1          -0.000002833   -0.000001167    0.000001278
     35        1           0.000000354   -0.000002861   -0.000001331
     36        1          -0.000000104    0.000000216    0.000001335
     37        1           0.000000385   -0.000000312   -0.000000287
     38        1           0.000001521   -0.000000701    0.000000679
     39        1           0.000000351   -0.000001317    0.000003820
     40        1          -0.000004385    0.000001630    0.000000272
     41        1           0.000002823   -0.000000339    0.000002627
     42        1          -0.000002604   -0.000001839   -0.000004273
     43        1           0.000001027    0.000006392    0.000000284
     44        8           0.000041480    0.000026427    0.000000014
     45        1          -0.000015559    0.000007521    0.000006893
     46        1          -0.000016940   -0.000022256   -0.000000495
     47       29          -0.000032996   -0.000026424   -0.000024013
     48        6           0.000000000    0.000000000    0.000000000
     49        1          -0.000000048    0.000000205    0.000000622
     50        1           0.000000835    0.000000424    0.000000483
     51        1          -0.000000962   -0.000001095    0.000002297
     52        6           0.000001822    0.000016139    0.000016444
     53        1          -0.000005215   -0.000007388   -0.000002052
     54        1          -0.000002247    0.000000963   -0.000006471
     55        6           0.000003648    0.000003466   -0.000004477
     56        1          -0.000000863   -0.000002757    0.000000225
     57        1           0.000000429   -0.000001239    0.000000091
     58        6          -0.000025545   -0.000008989   -0.000015193
     59        8           0.000037847    0.000010325    0.000025916
     60        7          -0.000001845   -0.000007069   -0.000003047
     61        1           0.000001229    0.000004942   -0.000003095
     62        1           0.000000871    0.000000629    0.000005114
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000041480 RMS     0.000009438

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000040513 RMS     0.000004601
 Search for a local minimum.
 Step number  32 out of a maximum of  355
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32
 DE= -1.31D-07 DEPred=-8.05D-08 R= 1.63D+00
 Trust test= 1.63D+00 RLast= 1.40D-02 DXMaxT set to 5.65D-01
 ITU=  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  0
     Eigenvalues ---    0.00018   0.00040   0.00110   0.00168   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00245   0.00334   0.00433
     Eigenvalues ---    0.00504   0.00659   0.00749   0.01322   0.01489
     Eigenvalues ---    0.01541   0.01797   0.01873   0.01889   0.01997
     Eigenvalues ---    0.02003   0.02153   0.02200   0.02262   0.02312
     Eigenvalues ---    0.02387   0.02546   0.02582   0.02889   0.03006
     Eigenvalues ---    0.03261   0.03363   0.03530   0.03576   0.03834
     Eigenvalues ---    0.03881   0.04095   0.04172   0.04445   0.04509
     Eigenvalues ---    0.04600   0.04720   0.04819   0.04974   0.05151
     Eigenvalues ---    0.05315   0.05340   0.05368   0.05389   0.05404
     Eigenvalues ---    0.05422   0.05490   0.05515   0.05527   0.05546
     Eigenvalues ---    0.05559   0.05800   0.06138   0.07878   0.08284
     Eigenvalues ---    0.08588   0.08617   0.08957   0.09023   0.09182
     Eigenvalues ---    0.09544   0.10427   0.11659   0.12049   0.12238
     Eigenvalues ---    0.12348   0.12469   0.12560   0.12915   0.13079
     Eigenvalues ---    0.13285   0.14604   0.15283   0.15738   0.15970
     Eigenvalues ---    0.15983   0.15989   0.15993   0.15997   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16006   0.16008   0.16021   0.16033   0.16035
     Eigenvalues ---    0.16053   0.16145   0.16227   0.16691   0.18829
     Eigenvalues ---    0.19899   0.20456   0.21248   0.21822   0.22087
     Eigenvalues ---    0.22233   0.22584   0.22822   0.23104   0.23271
     Eigenvalues ---    0.23528   0.23960   0.24920   0.25021   0.25780
     Eigenvalues ---    0.26845   0.27296   0.27476   0.27594   0.28094
     Eigenvalues ---    0.28352   0.30030   0.30355   0.30855   0.31719
     Eigenvalues ---    0.32053   0.33731   0.33840   0.33885   0.33889
     Eigenvalues ---    0.33892   0.33909   0.33933   0.33935   0.33965
     Eigenvalues ---    0.33994   0.34041   0.34059   0.34081   0.34097
     Eigenvalues ---    0.34115   0.34122   0.34132   0.34142   0.34149
     Eigenvalues ---    0.34241   0.34294   0.34351   0.34500   0.35941
     Eigenvalues ---    0.36065   0.36228   0.36369   0.36573   0.37590
     Eigenvalues ---    0.39766   0.41030   0.42547   0.42798   0.44836
     Eigenvalues ---    0.45252   0.45451   0.45581   0.45655   0.46010
     Eigenvalues ---    0.48489   0.49546   0.49964   0.50348   0.54332
     Eigenvalues ---    0.54550   0.55773   0.72279   0.756941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-1.58465888D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49708   -0.35202   -0.42583    0.24384    0.03693
 Iteration  1 RMS(Cart)=  0.00038964 RMS(Int)=  0.00000070
 Iteration  2 RMS(Cart)=  0.00000031 RMS(Int)=  0.00000067
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.12372   0.00001   0.00000   0.00000   0.00000  -8.12372
    Y1        0.52668   0.00001   0.00000   0.00000   0.00000   0.52668
    Z1        2.36301  -0.00001   0.00000   0.00000   0.00000   2.36301
    X7       -2.77129   0.00000   0.00000   0.00000   0.00000  -2.77129
    Y7        8.60972   0.00000   0.00000   0.00000   0.00000   8.60972
    Z7        3.88836   0.00000   0.00000   0.00000   0.00000   3.88836
   X14       11.06383   0.00000   0.00000   0.00000   0.00000  11.06383
   Y14        1.34066   0.00000   0.00000   0.00000   0.00000   1.34066
   Z14        3.96089   0.00000   0.00000   0.00000   0.00000   3.96089
   X48       -5.00627  -0.00001   0.00000   0.00000   0.00000  -5.00627
   Y48       -4.05068   0.00000   0.00000   0.00000   0.00000  -4.05068
   Z48        6.94882   0.00001   0.00000   0.00000   0.00000   6.94882
    R1        2.91772   0.00000  -0.00001   0.00001   0.00000   2.91772
    R2        2.07065   0.00001   0.00001   0.00000   0.00001   2.07066
    R3        2.07120  -0.00001   0.00000  -0.00001  -0.00001   2.07119
    R4        2.07523   0.00000   0.00000   0.00000   0.00000   2.07523
    R5        2.93778  -0.00001   0.00002  -0.00002   0.00000   2.93777
    R6        2.07450   0.00000   0.00000   0.00000   0.00000   2.07450
    R7        2.07466   0.00000   0.00000   0.00000   0.00000   2.07466
    R8        2.85852   0.00000   0.00001   0.00000   0.00001   2.85853
    R9        2.06743   0.00000   0.00000   0.00000   0.00000   2.06744
   R10        2.07199   0.00000   0.00000   0.00000   0.00000   2.07199
   R11        2.37828   0.00000   0.00002  -0.00002   0.00000   2.37828
   R12        2.57044   0.00000  -0.00002   0.00002   0.00000   2.57043
   R13        5.13659   0.00000  -0.00150   0.00180   0.00030   5.13689
   R14        1.97127  -0.00001  -0.00009  -0.00003  -0.00012   1.97115
   R15        2.93833   0.00000   0.00000   0.00001   0.00001   2.93833
   R16        2.07178   0.00000   0.00000   0.00000   0.00000   2.07178
   R17        2.07055   0.00000   0.00000   0.00000   0.00000   2.07055
   R18        2.07628   0.00000   0.00000   0.00000   0.00000   2.07628
   R19        2.84355   0.00001   0.00000   0.00001   0.00001   2.84356
   R20        2.06934   0.00000   0.00000   0.00000   0.00000   2.06934
   R21        2.07835   0.00000   0.00000   0.00000   0.00000   2.07835
   R22        2.62180   0.00000   0.00000   0.00000   0.00000   2.62179
   R23        2.65490   0.00000   0.00000   0.00001   0.00001   2.65491
   R24        2.65891  -0.00001  -0.00001  -0.00001  -0.00002   2.65889
   R25        2.04356   0.00000  -0.00001   0.00000  -0.00001   2.04355
   R26        2.58160   0.00000  -0.00001   0.00000  -0.00001   2.58160
   R27        1.91295   0.00000   0.00000   0.00000   0.00000   1.91295
   R28        2.54144   0.00000   0.00000   0.00000   0.00000   2.54145
   R29        2.03390   0.00000   0.00000   0.00000   0.00000   2.03390
   R30        3.81150   0.00001   0.00010   0.00000   0.00009   3.81160
   R31        2.93438   0.00000   0.00002   0.00000   0.00001   2.93439
   R32        2.07407   0.00000   0.00000   0.00000   0.00000   2.07406
   R33        2.07211   0.00000   0.00000   0.00000   0.00000   2.07210
   R34        2.07138   0.00000   0.00000   0.00000   0.00000   2.07139
   R35        2.83682   0.00000  -0.00001   0.00000  -0.00001   2.83681
   R36        2.07041   0.00000   0.00000   0.00000   0.00001   2.07042
   R37        2.07526   0.00000  -0.00001   0.00000  -0.00001   2.07525
   R38        2.61723  -0.00001   0.00001  -0.00001   0.00000   2.61724
   R39        2.65299   0.00000  -0.00004   0.00001  -0.00003   2.65297
   R40        2.64533   0.00000  -0.00001   0.00001   0.00000   2.64533
   R41        2.03589   0.00000   0.00000   0.00000   0.00000   2.03589
   R42        2.58900   0.00000   0.00002   0.00000   0.00002   2.58902
   R43        1.91459   0.00000   0.00000   0.00000   0.00000   1.91459
   R44        2.53726   0.00000   0.00000  -0.00001  -0.00001   2.53725
   R45        2.03751   0.00000   0.00000   0.00000   0.00000   2.03751
   R46        3.74378   0.00000  -0.00003   0.00002  -0.00001   3.74377
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   D100       0.14862   0.00000  -0.00015  -0.00009  -0.00024   0.14838
   D101       0.00047   0.00000  -0.00003   0.00008   0.00005   0.00052
   D102      -3.13599   0.00000   0.00000  -0.00002  -0.00002  -3.13601
   D103       3.11707   0.00000   0.00001   0.00003   0.00003   3.11710
   D104      -0.01940   0.00000   0.00004  -0.00008  -0.00004  -0.01944
   D105      -0.00982   0.00000   0.00003  -0.00009  -0.00006  -0.00988
   D106       3.00067   0.00000   0.00025   0.00004   0.00030   3.00097
   D107       3.12653   0.00000   0.00000   0.00001   0.00002   3.12655
   D108      -0.14617   0.00000   0.00023   0.00015   0.00037  -0.14579
   D109       1.54354   0.00000   0.00011   0.00012   0.00023   1.54377
   D110      -2.35932   0.00000  -0.00019   0.00013  -0.00005  -2.35937
   D111      -0.51830   0.00001  -0.00007   0.00006   0.00000  -0.51830
   D112      -1.44830   0.00000  -0.00014  -0.00003  -0.00017  -1.44847
   D113       0.93203   0.00000  -0.00044  -0.00002  -0.00046   0.93157
   D114       2.77305   0.00000  -0.00032  -0.00009  -0.00041   2.77264
   D115       0.53159   0.00001  -0.00006   0.00024   0.00019   0.53177
   D116      -1.91279   0.00001  -0.00002   0.00012   0.00010  -1.91269
   D117      -1.33755   0.00000  -0.00033   0.00040   0.00007  -1.33748
   D118       2.59457   0.00000  -0.00007   0.00041   0.00034   2.59491
   D119       0.77189   0.00000  -0.00017   0.00049   0.00032   0.77221
   D120       0.85910   0.00000  -0.00053   0.00063   0.00010   0.85920
   D121      -1.49197   0.00000  -0.00027   0.00064   0.00037  -1.49160
   D122       2.96854   0.00000  -0.00037   0.00072   0.00035   2.96889
   D123       1.95650  -0.00001  -0.00021  -0.00004  -0.00025   1.95625
   D124      -2.59751  -0.00001  -0.00018  -0.00009  -0.00027  -2.59778
   D125       0.01754  -0.00001  -0.00007  -0.00016  -0.00023   0.01732
   D126       3.10102   0.00000  -0.00004   0.00005   0.00001   3.10104
   D127       1.06234   0.00000  -0.00008   0.00006  -0.00003   1.06231
   D128      -1.05910   0.00000  -0.00005   0.00009   0.00004  -1.05906
   D129      -1.07772   0.00000  -0.00005   0.00005   0.00000  -1.07772
   D130      -3.11641   0.00000  -0.00009   0.00006  -0.00004  -3.11645
   D131       1.04533   0.00000  -0.00006   0.00009   0.00003   1.04536
   D132       1.01201   0.00000  -0.00004   0.00005   0.00001   1.01202
   D133      -1.02667   0.00000  -0.00009   0.00006  -0.00003  -1.02670
   D134       3.13507   0.00000  -0.00005   0.00009   0.00004   3.13511
   D135       1.00204   0.00000   0.00035  -0.00027   0.00008   1.00212
   D136      -1.08625   0.00000   0.00036  -0.00028   0.00009  -1.08616
   D137       3.12206   0.00000   0.00036  -0.00029   0.00007   3.12212
   D138       3.13798   0.00000   0.00036  -0.00023   0.00012   3.13810
   D139       1.04969   0.00000   0.00037  -0.00023   0.00013   1.04982
   D140      -1.02519   0.00000   0.00036  -0.00025   0.00011  -1.02508
   D141      -1.13317   0.00000   0.00036  -0.00024   0.00011  -1.13306
   D142       3.06173   0.00000   0.00037  -0.00025   0.00012   3.06185
   D143       0.98685   0.00000   0.00036  -0.00026   0.00010   0.98695
   D144       1.35187   0.00000   0.00003  -0.00027  -0.00024   1.35164
   D145      -1.72004   0.00000  -0.00005  -0.00015  -0.00020  -1.72024
   D146      -2.81848   0.00000  -0.00001  -0.00028  -0.00029  -2.81877
   D147       0.39279   0.00000  -0.00009  -0.00016  -0.00025   0.39254
   D148      -0.73979   0.00000   0.00002  -0.00028  -0.00026  -0.74006
   D149       2.47148   0.00000  -0.00006  -0.00017  -0.00023   2.47125
   D150      -2.47856  -0.00001   0.00020  -0.00006   0.00014  -2.47842
   D151       0.59206  -0.00001   0.00028  -0.00018   0.00010   0.59216
   D152       2.92381   0.00000  -0.00002  -0.00017  -0.00019   2.92361
   D153      -0.00200   0.00000  -0.00007  -0.00005  -0.00012  -0.00212
   D154      -0.14740   0.00000  -0.00010  -0.00005  -0.00015  -0.14755
   D155      -3.07320   0.00000  -0.00015   0.00007  -0.00008  -3.07328
         Item               Value     Threshold  Converged?
 Maximum Force            0.000041     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.001727     0.001800     YES
 RMS     Displacement     0.000390     0.001200     YES
 Predicted change in Energy=-4.014609D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.2989         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                 0.2787         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 1.2505         -DE/DX =    0.0                 !
 ! X7    R(7,-1)                -1.4665         -DE/DX =    0.0                 !
 ! Y7    R(7,-2)                 4.5561         -DE/DX =    0.0                 !
 ! Z7    R(7,-3)                 2.0576         -DE/DX =    0.0                 !
 ! X14   R(14,-1)                5.8547         -DE/DX =    0.0                 !
 ! Y14   R(14,-2)                0.7094         -DE/DX =    0.0                 !
 ! Z14   R(14,-3)                2.096          -DE/DX =    0.0                 !
 ! X48   R(48,-1)               -2.6492         -DE/DX =    0.0                 !
 ! Y48   R(48,-2)               -2.1435         -DE/DX =    0.0                 !
 ! Z48   R(48,-3)                3.6772         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.544          -DE/DX =    0.0                 !
 ! R2    R(1,21)                 1.0957         -DE/DX =    0.0                 !
 ! R3    R(1,22)                 1.096          -DE/DX =    0.0                 !
 ! R4    R(1,23)                 1.0982         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5546         -DE/DX =    0.0                 !
 ! R6    R(2,24)                 1.0978         -DE/DX =    0.0                 !
 ! R7    R(2,25)                 1.0979         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.5127         -DE/DX =    0.0                 !
 ! R9    R(3,26)                 1.094          -DE/DX =    0.0                 !
 ! R10   R(3,27)                 1.0965         -DE/DX =    0.0                 !
 ! R11   R(4,5)                  1.2585         -DE/DX =    0.0                 !
 ! R12   R(4,6)                  1.3602         -DE/DX =    0.0                 !
 ! R13   R(5,46)                 2.7182         -DE/DX =    0.0                 !
 ! R14   R(6,45)                 1.0432         -DE/DX =    0.0                 !
 ! R15   R(7,8)                  1.5549         -DE/DX =    0.0                 !
 ! R16   R(7,28)                 1.0963         -DE/DX =    0.0                 !
 ! R17   R(7,29)                 1.0957         -DE/DX =    0.0                 !
 ! R18   R(7,30)                 1.0987         -DE/DX =    0.0                 !
 ! R19   R(8,9)                  1.5047         -DE/DX =    0.0                 !
 ! R20   R(8,31)                 1.095          -DE/DX =    0.0                 !
 ! R21   R(8,32)                 1.0998         -DE/DX =    0.0                 !
 ! R22   R(9,10)                 1.3874         -DE/DX =    0.0                 !
 ! R23   R(9,11)                 1.4049         -DE/DX =    0.0                 !
 ! R24   R(10,13)                1.407          -DE/DX =    0.0                 !
 ! R25   R(10,33)                1.0814         -DE/DX =    0.0                 !
 ! R26   R(11,12)                1.3661         -DE/DX =    0.0                 !
 ! R27   R(11,34)                1.0123         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3449         -DE/DX =    0.0                 !
 ! R29   R(12,35)                1.0763         -DE/DX =    0.0                 !
 ! R30   R(13,47)                2.017          -DE/DX =    0.0                 !
 ! R31   R(14,15)                1.5528         -DE/DX =    0.0                 !
 ! R32   R(14,36)                1.0975         -DE/DX =    0.0                 !
 ! R33   R(14,37)                1.0965         -DE/DX =    0.0                 !
 ! R34   R(14,38)                1.0961         -DE/DX =    0.0                 !
 ! R35   R(15,16)                1.5012         -DE/DX =    0.0                 !
 ! R36   R(15,39)                1.0956         -DE/DX =    0.0                 !
 ! R37   R(15,40)                1.0982         -DE/DX =    0.0                 !
 ! R38   R(16,17)                1.385          -DE/DX =    0.0                 !
 ! R39   R(16,18)                1.4039         -DE/DX =    0.0                 !
 ! R40   R(17,20)                1.3998         -DE/DX =    0.0                 !
 ! R41   R(17,41)                1.0773         -DE/DX =    0.0                 !
 ! R42   R(18,19)                1.37           -DE/DX =    0.0                 !
 ! R43   R(18,42)                1.0132         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3427         -DE/DX =    0.0                 !
 ! R45   R(19,43)                1.0782         -DE/DX =    0.0                 !
 ! R46   R(20,47)                1.9811         -DE/DX =    0.0                 !
 ! R47   R(44,45)                1.5093         -DE/DX =    0.0                 !
 ! R48   R(44,46)                0.9818         -DE/DX =    0.0                 !
 ! R49   R(44,47)                1.879          -DE/DX =    0.0                 !
 ! R50   R(47,59)                2.081          -DE/DX =    0.0                 !
 ! R51   R(48,49)                1.098          -DE/DX =    0.0                 !
 ! R52   R(48,50)                1.0981         -DE/DX =    0.0                 !
 ! R53   R(48,51)                1.0963         -DE/DX =    0.0                 !
 ! R54   R(48,52)                1.5423         -DE/DX =    0.0                 !
 ! R55   R(52,53)                1.0982         -DE/DX =    0.0                 !
 ! R56   R(52,54)                1.0951         -DE/DX =    0.0                 !
 ! R57   R(52,55)                1.5591         -DE/DX =    0.0                 !
 ! R58   R(55,56)                1.0974         -DE/DX =    0.0                 !
 ! R59   R(55,57)                1.0954         -DE/DX =    0.0                 !
 ! R60   R(55,58)                1.5185         -DE/DX =    0.0                 !
 ! R61   R(58,59)                1.2862         -DE/DX =    0.0                 !
 ! R62   R(58,60)                1.3496         -DE/DX =    0.0                 !
 ! R63   R(60,61)                1.0186         -DE/DX =    0.0                 !
 ! R64   R(60,62)                1.0119         -DE/DX =    0.0                 !
 ! A1    A(2,1,21)             111.5487         -DE/DX =    0.0                 !
 ! A2    A(2,1,22)             110.5393         -DE/DX =    0.0                 !
 ! A3    A(2,1,23)             110.397          -DE/DX =    0.0                 !
 ! A4    A(21,1,22)            108.483          -DE/DX =    0.0                 !
 ! A5    A(21,1,23)            107.9549         -DE/DX =    0.0                 !
 ! A6    A(22,1,23)            107.796          -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.6846         -DE/DX =    0.0                 !
 ! A8    A(1,2,24)             109.7771         -DE/DX =    0.0                 !
 ! A9    A(1,2,25)             110.0784         -DE/DX =    0.0                 !
 ! A10   A(3,2,24)             108.3307         -DE/DX =    0.0                 !
 ! A11   A(3,2,25)             108.6679         -DE/DX =    0.0                 !
 ! A12   A(24,2,25)            107.1305         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              109.4047         -DE/DX =    0.0                 !
 ! A14   A(2,3,26)             110.7634         -DE/DX =    0.0                 !
 ! A15   A(2,3,27)             109.5037         -DE/DX =    0.0                 !
 ! A16   A(4,3,26)             109.4057         -DE/DX =    0.0                 !
 ! A17   A(4,3,27)             108.7776         -DE/DX =    0.0                 !
 ! A18   A(26,3,27)            108.954          -DE/DX =    0.0                 !
 ! A19   A(3,4,5)              123.5607         -DE/DX =    0.0                 !
 ! A20   A(3,4,6)              114.5588         -DE/DX =    0.0                 !
 ! A21   A(5,4,6)              121.7483         -DE/DX =    0.0                 !
 ! A22   A(4,5,46)              98.0866         -DE/DX =    0.0                 !
 ! A23   A(4,6,45)             111.3248         -DE/DX =    0.0                 !
 ! A24   A(8,7,28)             111.0986         -DE/DX =    0.0                 !
 ! A25   A(8,7,29)             109.9449         -DE/DX =    0.0                 !
 ! A26   A(8,7,30)             112.0287         -DE/DX =    0.0                 !
 ! A27   A(28,7,29)            108.1843         -DE/DX =    0.0                 !
 ! A28   A(28,7,30)            108.1811         -DE/DX =    0.0                 !
 ! A29   A(29,7,30)            107.248          -DE/DX =    0.0                 !
 ! A30   A(7,8,9)              113.3405         -DE/DX =    0.0                 !
 ! A31   A(7,8,31)             109.648          -DE/DX =    0.0                 !
 ! A32   A(7,8,32)             109.2954         -DE/DX =    0.0                 !
 ! A33   A(9,8,31)             107.9281         -DE/DX =    0.0                 !
 ! A34   A(9,8,32)             110.0446         -DE/DX =    0.0                 !
 ! A35   A(31,8,32)            106.3398         -DE/DX =    0.0                 !
 ! A36   A(8,9,10)             132.5148         -DE/DX =    0.0                 !
 ! A37   A(8,9,11)             122.3172         -DE/DX =    0.0                 !
 ! A38   A(10,9,11)            105.1402         -DE/DX =    0.0                 !
 ! A39   A(9,10,13)            109.0311         -DE/DX =    0.0                 !
 ! A40   A(9,10,33)            129.083          -DE/DX =    0.0                 !
 ! A41   A(13,10,33)           121.8736         -DE/DX =    0.0                 !
 ! A42   A(9,11,12)            109.1352         -DE/DX =    0.0                 !
 ! A43   A(9,11,34)            125.2885         -DE/DX =    0.0                 !
 ! A44   A(12,11,34)           125.5739         -DE/DX =    0.0                 !
 ! A45   A(11,12,13)           109.4596         -DE/DX =    0.0                 !
 ! A46   A(11,12,35)           124.319          -DE/DX =    0.0                 !
 ! A47   A(13,12,35)           126.2102         -DE/DX =    0.0                 !
 ! A48   A(10,13,12)           107.2258         -DE/DX =    0.0                 !
 ! A49   A(10,13,47)           126.5409         -DE/DX =    0.0                 !
 ! A50   A(12,13,47)           123.8665         -DE/DX =    0.0                 !
 ! A51   A(15,14,36)           111.3881         -DE/DX =    0.0                 !
 ! A52   A(15,14,37)           110.6888         -DE/DX =    0.0                 !
 ! A53   A(15,14,38)           110.4109         -DE/DX =    0.0                 !
 ! A54   A(36,14,37)           108.4363         -DE/DX =    0.0                 !
 ! A55   A(36,14,38)           107.8101         -DE/DX =    0.0                 !
 ! A56   A(37,14,38)           107.9881         -DE/DX =    0.0                 !
 ! A57   A(14,15,16)           110.9206         -DE/DX =    0.0                 !
 ! A58   A(14,15,39)           109.4899         -DE/DX =    0.0                 !
 ! A59   A(14,15,40)           109.9417         -DE/DX =    0.0                 !
 ! A60   A(16,15,39)           109.2072         -DE/DX =    0.0                 !
 ! A61   A(16,15,40)           110.5707         -DE/DX =    0.0                 !
 ! A62   A(39,15,40)           106.6075         -DE/DX =    0.0                 !
 ! A63   A(15,16,17)           131.1162         -DE/DX =    0.0                 !
 ! A64   A(15,16,18)           123.4008         -DE/DX =    0.0                 !
 ! A65   A(17,16,18)           105.0488         -DE/DX =    0.0                 !
 ! A66   A(16,17,20)           109.2142         -DE/DX =    0.0                 !
 ! A67   A(16,17,41)           129.8326         -DE/DX =    0.0                 !
 ! A68   A(20,17,41)           120.9499         -DE/DX =    0.0                 !
 ! A69   A(16,18,19)           109.0846         -DE/DX =    0.0                 !
 ! A70   A(16,18,42)           125.3823         -DE/DX =    0.0                 !
 ! A71   A(19,18,42)           125.5161         -DE/DX =    0.0                 !
 ! A72   A(18,19,20)           109.1473         -DE/DX =    0.0                 !
 ! A73   A(18,19,43)           124.5351         -DE/DX =    0.0                 !
 ! A74   A(20,19,43)           126.3168         -DE/DX =    0.0                 !
 ! A75   A(17,20,19)           107.4971         -DE/DX =    0.0                 !
 ! A76   A(17,20,47)           123.3145         -DE/DX =    0.0                 !
 ! A77   A(19,20,47)           128.7497         -DE/DX =    0.0                 !
 ! A78   A(45,44,46)            98.7736         -DE/DX =    0.0                 !
 ! A79   A(45,44,47)           128.4658         -DE/DX =    0.0                 !
 ! A80   A(46,44,47)           115.0202         -DE/DX =    0.0                 !
 ! A81   A(5,46,44)            103.1848         -DE/DX =    0.0                 !
 ! A82   A(13,47,20)            97.0117         -DE/DX =    0.0                 !
 ! A83   A(13,47,44)           105.5585         -DE/DX =    0.0                 !
 ! A84   A(13,47,59)           117.583          -DE/DX =    0.0                 !
 ! A85   A(20,47,44)           148.7653         -DE/DX =    0.0                 !
 ! A86   A(20,47,59)            92.1813         -DE/DX =    0.0                 !
 ! A87   A(44,47,59)            96.0721         -DE/DX =    0.0                 !
 ! A88   A(49,48,50)           107.7824         -DE/DX =    0.0                 !
 ! A89   A(49,48,51)           107.7827         -DE/DX =    0.0                 !
 ! A90   A(49,48,52)           111.5441         -DE/DX =    0.0                 !
 ! A91   A(50,48,51)           107.8261         -DE/DX =    0.0                 !
 ! A92   A(50,48,52)           111.5246         -DE/DX =    0.0                 !
 ! A93   A(51,48,52)           110.2202         -DE/DX =    0.0                 !
 ! A94   A(48,52,53)           109.5058         -DE/DX =    0.0                 !
 ! A95   A(48,52,54)           109.519          -DE/DX =    0.0                 !
 ! A96   A(48,52,55)           114.4958         -DE/DX =    0.0                 !
 ! A97   A(53,52,54)           106.8057         -DE/DX =    0.0                 !
 ! A98   A(53,52,55)           108.1527         -DE/DX =    0.0                 !
 ! A99   A(54,52,55)           108.0738         -DE/DX =    0.0                 !
 ! A100  A(52,55,56)           110.2765         -DE/DX =    0.0                 !
 ! A101  A(52,55,57)           110.3227         -DE/DX =    0.0                 !
 ! A102  A(52,55,58)           108.1438         -DE/DX =    0.0                 !
 ! A103  A(56,55,57)           108.3488         -DE/DX =    0.0                 !
 ! A104  A(56,55,58)           110.9411         -DE/DX =    0.0                 !
 ! A105  A(57,55,58)           108.8            -DE/DX =    0.0                 !
 ! A106  A(55,58,59)           119.9034         -DE/DX =    0.0                 !
 ! A107  A(55,58,60)           119.0758         -DE/DX =    0.0                 !
 ! A108  A(59,58,60)           120.898          -DE/DX =    0.0                 !
 ! A109  A(47,59,58)           132.87           -DE/DX =    0.0                 !
 ! A110  A(58,60,61)           119.2151         -DE/DX =    0.0                 !
 ! A111  A(58,60,62)           121.2794         -DE/DX =    0.0                 !
 ! A112  A(61,60,62)           118.3729         -DE/DX =    0.0                 !
 ! A113  L(6,45,44,5,-1)       173.0399         -DE/DX =    0.0                 !
 ! A114  L(6,45,44,5,-2)       180.2966         -DE/DX =    0.0                 !
 ! D1    D(21,1,2,3)            61.581          -DE/DX =    0.0                 !
 ! D2    D(21,1,2,24)         -177.5863         -DE/DX =    0.0                 !
 ! D3    D(21,1,2,25)          -59.8958         -DE/DX =    0.0                 !
 ! D4    D(22,1,2,3)           -59.212          -DE/DX =    0.0                 !
 ! D5    D(22,1,2,24)           61.6207         -DE/DX =    0.0                 !
 ! D6    D(22,1,2,25)          179.3113         -DE/DX =    0.0                 !
 ! D7    D(23,1,2,3)          -178.3899         -DE/DX =    0.0                 !
 ! D8    D(23,1,2,24)          -57.5572         -DE/DX =    0.0                 !
 ! D9    D(23,1,2,25)           60.1333         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)            -57.5889         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,26)            63.0938         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,27)          -176.7207         -DE/DX =    0.0                 !
 ! D13   D(24,2,3,4)          -179.2451         -DE/DX =    0.0                 !
 ! D14   D(24,2,3,26)          -58.5624         -DE/DX =    0.0                 !
 ! D15   D(24,2,3,27)           61.6231         -DE/DX =    0.0                 !
 ! D16   D(25,2,3,4)            64.6854         -DE/DX =    0.0                 !
 ! D17   D(25,2,3,26)         -174.6319         -DE/DX =    0.0                 !
 ! D18   D(25,2,3,27)          -54.4464         -DE/DX =    0.0                 !
 ! D19   D(2,3,4,5)            -65.7702         -DE/DX =    0.0                 !
 ! D20   D(2,3,4,6)            110.1073         -DE/DX =    0.0                 !
 ! D21   D(26,3,4,5)           172.724          -DE/DX =    0.0                 !
 ! D22   D(26,3,4,6)           -11.3986         -DE/DX =    0.0                 !
 ! D23   D(27,3,4,5)            53.8096         -DE/DX =    0.0                 !
 ! D24   D(27,3,4,6)          -130.3129         -DE/DX =    0.0                 !
 ! D25   D(3,4,5,46)          -174.0019         -DE/DX =    0.0                 !
 ! D26   D(6,4,5,46)            10.4081         -DE/DX =    0.0                 !
 ! D27   D(3,4,6,45)          -174.0627         -DE/DX =    0.0                 !
 ! D28   D(5,4,6,45)             1.8976         -DE/DX =    0.0                 !
 ! D29   D(4,5,46,44)          -40.8316         -DE/DX =    0.0                 !
 ! D30   D(4,6,44,46)          -35.4774         -DE/DX =    0.0                 !
 ! D31   D(4,6,44,47)           94.0692         -DE/DX =    0.0                 !
 ! D32   D(28,7,8,9)           -57.977          -DE/DX =    0.0                 !
 ! D33   D(28,7,8,31)           62.6898         -DE/DX =    0.0                 !
 ! D34   D(28,7,8,32)          178.8896         -DE/DX =    0.0                 !
 ! D35   D(29,7,8,9)          -177.7032         -DE/DX =    0.0                 !
 ! D36   D(29,7,8,31)          -57.0363         -DE/DX =    0.0                 !
 ! D37   D(29,7,8,32)           59.1635         -DE/DX =    0.0                 !
 ! D38   D(30,7,8,9)            63.1471         -DE/DX =    0.0                 !
 ! D39   D(30,7,8,31)         -176.186          -DE/DX =    0.0                 !
 ! D40   D(30,7,8,32)          -59.9862         -DE/DX =    0.0                 !
 ! D41   D(7,8,9,10)           122.7876         -DE/DX =    0.0                 !
 ! D42   D(7,8,9,11)           -54.9886         -DE/DX =    0.0                 !
 ! D43   D(31,8,9,10)            1.1527         -DE/DX =    0.0                 !
 ! D44   D(31,8,9,11)         -176.6235         -DE/DX =    0.0                 !
 ! D45   D(32,8,9,10)         -114.4927         -DE/DX =    0.0                 !
 ! D46   D(32,8,9,11)           67.7311         -DE/DX =    0.0                 !
 ! D47   D(8,9,10,13)         -177.1525         -DE/DX =    0.0                 !
 ! D48   D(8,9,10,33)            4.1224         -DE/DX =    0.0                 !
 ! D49   D(11,9,10,13)           0.9007         -DE/DX =    0.0                 !
 ! D50   D(11,9,10,33)        -177.8244         -DE/DX =    0.0                 !
 ! D51   D(8,9,11,12)          177.6713         -DE/DX =    0.0                 !
 ! D52   D(8,9,11,34)           -1.7845         -DE/DX =    0.0                 !
 ! D53   D(10,9,11,12)          -0.6308         -DE/DX =    0.0                 !
 ! D54   D(10,9,11,34)         179.9134         -DE/DX =    0.0                 !
 ! D55   D(9,10,13,12)          -0.8566         -DE/DX =    0.0                 !
 ! D56   D(9,10,13,47)         162.0711         -DE/DX =    0.0                 !
 ! D57   D(33,10,13,12)        177.9781         -DE/DX =    0.0                 !
 ! D58   D(33,10,13,47)        -19.0943         -DE/DX =    0.0                 !
 ! D59   D(46,10,33,5)          10.5385         -DE/DX =    0.0                 !
 ! D60   D(9,11,12,13)           0.1147         -DE/DX =    0.0                 !
 ! D61   D(9,11,12,35)        -178.7282         -DE/DX =    0.0                 !
 ! D62   D(34,11,12,13)        179.5685         -DE/DX =    0.0                 !
 ! D63   D(34,11,12,35)          0.7256         -DE/DX =    0.0                 !
 ! D64   D(11,12,13,10)          0.4487         -DE/DX =    0.0                 !
 ! D65   D(11,12,13,47)       -163.0483         -DE/DX =    0.0                 !
 ! D66   D(35,12,13,10)        179.2643         -DE/DX =    0.0                 !
 ! D67   D(35,12,13,47)         15.7673         -DE/DX =    0.0                 !
 ! D68   D(10,13,47,20)       -176.6575         -DE/DX =    0.0                 !
 ! D69   D(10,13,47,44)         25.1395         -DE/DX =    0.0                 !
 ! D70   D(10,13,47,59)        -80.4852         -DE/DX =    0.0                 !
 ! D71   D(12,13,47,20)        -16.3946         -DE/DX =    0.0                 !
 ! D72   D(12,13,47,44)       -174.5977         -DE/DX =    0.0                 !
 ! D73   D(12,13,47,59)         79.7776         -DE/DX =    0.0                 !
 ! D74   D(36,14,15,16)        -60.1554         -DE/DX =    0.0                 !
 ! D75   D(36,14,15,39)        179.2536         -DE/DX =    0.0                 !
 ! D76   D(36,14,15,40)         62.45           -DE/DX =    0.0                 !
 ! D77   D(37,14,15,16)         60.5723         -DE/DX =    0.0                 !
 ! D78   D(37,14,15,39)        -60.0186         -DE/DX =    0.0                 !
 ! D79   D(37,14,15,40)       -176.8222         -DE/DX =    0.0                 !
 ! D80   D(38,14,15,16)       -179.9063         -DE/DX =    0.0                 !
 ! D81   D(38,14,15,39)         59.5027         -DE/DX =    0.0                 !
 ! D82   D(38,14,15,40)        -57.3009         -DE/DX =    0.0                 !
 ! D83   D(14,15,16,17)        -81.5594         -DE/DX =    0.0                 !
 ! D84   D(14,15,16,18)         89.6963         -DE/DX =    0.0                 !
 ! D85   D(39,15,16,17)         39.1989         -DE/DX =    0.0                 !
 ! D86   D(39,15,16,18)       -149.5454         -DE/DX =    0.0                 !
 ! D87   D(40,15,16,17)        156.2007         -DE/DX =    0.0                 !
 ! D88   D(40,15,16,18)        -32.5437         -DE/DX =    0.0                 !
 ! D89   D(15,16,17,20)        171.5876         -DE/DX =    0.0                 !
 ! D90   D(15,16,17,41)         -9.0878         -DE/DX =    0.0                 !
 ! D91   D(18,16,17,20)         -0.8605         -DE/DX =    0.0                 !
 ! D92   D(18,16,17,41)        178.464          -DE/DX =    0.0                 !
 ! D93   D(15,16,18,19)       -172.6698         -DE/DX =    0.0                 !
 ! D94   D(15,16,18,42)          8.7602         -DE/DX =    0.0                 !
 ! D95   D(17,16,18,19)          0.5189         -DE/DX =    0.0                 !
 ! D96   D(17,16,18,42)       -178.0511         -DE/DX =    0.0                 !
 ! D97   D(16,17,20,19)          0.903          -DE/DX =    0.0                 !
 ! D98   D(16,17,20,47)       -172.0893         -DE/DX =    0.0                 !
 ! D99   D(41,17,20,19)       -178.4922         -DE/DX =    0.0                 !
 ! D100  D(41,17,20,47)          8.5155         -DE/DX =    0.0                 !
 ! D101  D(16,18,19,20)          0.0271         -DE/DX =    0.0                 !
 ! D102  D(16,18,19,43)       -179.6791         -DE/DX =    0.0                 !
 ! D103  D(42,18,19,20)        178.5948         -DE/DX =    0.0                 !
 ! D104  D(42,18,19,43)         -1.1114         -DE/DX =    0.0                 !
 ! D105  D(18,19,20,17)         -0.5626         -DE/DX =    0.0                 !
 ! D106  D(18,19,20,47)        171.9257         -DE/DX =    0.0                 !
 ! D107  D(43,19,20,17)        179.1371         -DE/DX =    0.0                 !
 ! D108  D(43,19,20,47)         -8.3747         -DE/DX =    0.0                 !
 ! D109  D(17,20,47,13)         88.4383         -DE/DX =    0.0                 !
 ! D110  D(17,20,47,44)       -135.1789         -DE/DX =    0.0                 !
 ! D111  D(17,20,47,59)        -29.6963         -DE/DX =    0.0                 !
 ! D112  D(19,20,47,13)        -82.9812         -DE/DX =    0.0                 !
 ! D113  D(19,20,47,44)         53.4015         -DE/DX =    0.0                 !
 ! D114  D(19,20,47,59)        158.8842         -DE/DX =    0.0                 !
 ! D115  D(45,44,46,5)          30.4576         -DE/DX =    0.0                 !
 ! D116  D(47,44,46,5)        -109.5945         -DE/DX =    0.0                 !
 ! D117  D(45,44,47,13)        -76.6359         -DE/DX =    0.0                 !
 ! D118  D(45,44,47,20)        148.6578         -DE/DX =    0.0                 !
 ! D119  D(45,44,47,59)         44.2263         -DE/DX =    0.0                 !
 ! D120  D(46,44,47,13)         49.2228         -DE/DX =    0.0                 !
 ! D121  D(46,44,47,20)        -85.4836         -DE/DX =    0.0                 !
 ! D122  D(46,44,47,59)        170.0849         -DE/DX =    0.0                 !
 ! D123  D(13,47,59,58)        112.099          -DE/DX =    0.0                 !
 ! D124  D(20,47,59,58)       -148.8262         -DE/DX =    0.0                 !
 ! D125  D(44,47,59,58)          1.0052         -DE/DX =    0.0                 !
 ! D126  D(49,48,52,53)        177.6756         -DE/DX =    0.0                 !
 ! D127  D(49,48,52,54)         60.8674         -DE/DX =    0.0                 !
 ! D128  D(49,48,52,55)        -60.6822         -DE/DX =    0.0                 !
 ! D129  D(50,48,52,53)        -61.7491         -DE/DX =    0.0                 !
 ! D130  D(50,48,52,54)       -178.5573         -DE/DX =    0.0                 !
 ! D131  D(50,48,52,55)         59.8931         -DE/DX =    0.0                 !
 ! D132  D(51,48,52,53)         57.9842         -DE/DX =    0.0                 !
 ! D133  D(51,48,52,54)        -58.8241         -DE/DX =    0.0                 !
 ! D134  D(51,48,52,55)        179.6264         -DE/DX =    0.0                 !
 ! D135  D(48,52,55,56)         57.4126         -DE/DX =    0.0                 !
 ! D136  D(48,52,55,57)        -62.2375         -DE/DX =    0.0                 !
 ! D137  D(48,52,55,58)        178.8806         -DE/DX =    0.0                 !
 ! D138  D(53,52,55,56)        179.7929         -DE/DX =    0.0                 !
 ! D139  D(53,52,55,57)         60.1428         -DE/DX =    0.0                 !
 ! D140  D(53,52,55,58)        -58.7391         -DE/DX =    0.0                 !
 ! D141  D(54,52,55,56)        -64.9259         -DE/DX =    0.0                 !
 ! D142  D(54,52,55,57)        175.424          -DE/DX =    0.0                 !
 ! D143  D(54,52,55,58)         56.5421         -DE/DX =    0.0                 !
 ! D144  D(52,55,58,59)         77.4567         -DE/DX =    0.0                 !
 ! D145  D(52,55,58,60)        -98.5512         -DE/DX =    0.0                 !
 ! D146  D(56,55,58,59)       -161.487          -DE/DX =    0.0                 !
 ! D147  D(56,55,58,60)         22.5051         -DE/DX =    0.0                 !
 ! D148  D(57,55,58,59)        -42.387          -DE/DX =    0.0                 !
 ! D149  D(57,55,58,60)        141.6051         -DE/DX =    0.0                 !
 ! D150  D(55,58,59,47)       -142.0111         -DE/DX =    0.0                 !
 ! D151  D(60,58,59,47)         33.9227         -DE/DX =    0.0                 !
 ! D152  D(55,58,60,61)        167.5218         -DE/DX =    0.0                 !
 ! D153  D(55,58,60,62)         -0.1146         -DE/DX =    0.0                 !
 ! D154  D(59,58,60,61)         -8.4452         -DE/DX =    0.0                 !
 ! D155  D(59,58,60,62)       -176.0815         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34CuN5O4(1+,2)
 Framework group  C1[X(C18H34CuN5O4)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.245969    0.271039    1.307939
      2          6           0       -5.230452    0.657078    0.182917
      3          6           0       -5.143186   -0.294982   -1.042957
      4          6           0       -3.728622   -0.295966   -1.578829
      5          8           0       -3.181299    0.710462   -2.099826
      6          8           0       -3.048137   -1.456176   -1.376246
      7          6           0       -1.472699    4.613110    1.959997
      8          6           0       -1.471251    4.349554    0.427602
      9          6           0       -0.508177    3.271843    0.008943
     10          6           0       -0.677251    2.078881   -0.678896
     11          7           0        0.857590    3.316921    0.335175
     12          6           0        1.466756    2.186212   -0.130345
     13          7           0        0.558402    1.409330   -0.746815
     14          6           0        5.914869    0.895607    1.911034
     15          6           0        5.881764   -0.495479    1.221841
     16          6           0        4.792427   -0.557080    0.190779
     17          6           0        3.432792   -0.789661    0.315149
     18          7           0        4.979224   -0.197189   -1.153293
     19          6           0        3.767341   -0.206994   -1.792239
     20          7           0        2.810950   -0.556771   -0.917187
     21          1           0       -3.205526    0.325972    0.968655
     22          1           0       -4.443641   -0.748295    1.658894
     23          1           0       -4.358919    0.948777    2.164608
     24          1           0       -6.259171    0.634010    0.565436
     25          1           0       -5.033788    1.683174   -0.154350
     26          1           0       -5.426766   -1.314025   -0.763571
     27          1           0       -5.818710    0.059426   -1.830526
     28          1           0       -1.717339    3.701093    2.517070
     29          1           0       -2.219628    5.375622    2.207392
     30          1           0       -0.500689    4.981735    2.315665
     31          1           0       -2.473730    4.049833    0.104597
     32          1           0       -1.242591    5.285952   -0.101990
     33          1           0       -1.571378    1.674909   -1.133628
     34          1           0        1.313301    4.065133    0.842362
     35          1           0        2.510527    1.960286    0.003487
     36          1           0        6.099080    1.697753    1.184922
     37          1           0        4.964572    1.099052    2.418856
     38          1           0        6.713803    0.931938    2.660622
     39          1           0        5.709689   -1.272487    1.974849
     40          1           0        6.857296   -0.710864    0.765834
     41          1           0        2.862831   -1.109052    1.171775
     42          1           0        5.870984    0.012866   -1.585876
     43          1           0        3.624195    0.026975   -2.834971
     44          8           0       -0.654421   -1.073045   -2.160517
     45          1           0       -2.052174   -1.368732   -1.673866
     46          1           0       -0.879359   -0.484393   -2.913355
     47         29           0        0.844632   -0.544285   -1.158624
     48          6           0       -2.499044   -2.069818    3.746427
     49          1           0       -3.050592   -3.012979    3.855706
     50          1           0       -1.742371   -2.029797    4.541179
     51          1           0       -3.204945   -1.247882    3.913437
     52          6           0       -1.858700   -1.946853    2.348715
     53          1           0       -1.352228   -0.976371    2.261513
     54          1           0       -2.642597   -1.964714    1.584269
     55          6           0       -0.826869   -3.065459    2.009682
     56          1           0       -1.297183   -4.053693    2.089982
     57          1           0        0.017619   -3.027855    2.706275
     58          6           0       -0.311405   -2.822475    0.602163
     59          8           0        0.566045   -1.906346    0.389883
     60          7           0       -0.845119   -3.521493   -0.421552
     61          1           0       -0.645905   -3.232923   -1.377911
     62          1           0       -1.577773   -4.202260   -0.267404
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1846055      0.1019257      0.0873653

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.24363 -19.22690 -19.21812 -19.20056 -14.52553
 Alpha  occ. eigenvalues --  -14.51101 -14.48645 -14.47570 -14.46801 -10.43023
 Alpha  occ. eigenvalues --  -10.40037 -10.39678 -10.38308 -10.36544 -10.34833
 Alpha  occ. eigenvalues --  -10.33816 -10.31832 -10.31397 -10.29817 -10.29771
 Alpha  occ. eigenvalues --  -10.28549 -10.27763 -10.27447 -10.26388 -10.26071
 Alpha  occ. eigenvalues --  -10.25611 -10.24695  -4.53515  -3.06976  -3.04502
 Alpha  occ. eigenvalues --   -3.00700  -1.16556  -1.16213  -1.16003  -1.14999
 Alpha  occ. eigenvalues --   -1.07335  -1.05088  -1.02739  -1.02395  -1.00888
 Alpha  occ. eigenvalues --   -0.92027  -0.90265  -0.88857  -0.86749  -0.85507
 Alpha  occ. eigenvalues --   -0.84125  -0.80518  -0.78296  -0.76554  -0.75437
 Alpha  occ. eigenvalues --   -0.75299  -0.73599  -0.72692  -0.71567  -0.71299
 Alpha  occ. eigenvalues --   -0.69705  -0.68551  -0.67175  -0.65875  -0.65037
 Alpha  occ. eigenvalues --   -0.64138  -0.61704  -0.60161  -0.58659  -0.58499
 Alpha  occ. eigenvalues --   -0.57627  -0.57045  -0.56845  -0.56128  -0.55741
 Alpha  occ. eigenvalues --   -0.55456  -0.55130  -0.54970  -0.54783  -0.54175
 Alpha  occ. eigenvalues --   -0.54008  -0.53350  -0.53138  -0.52951  -0.52574
 Alpha  occ. eigenvalues --   -0.51484  -0.50394  -0.50301  -0.49807  -0.49035
 Alpha  occ. eigenvalues --   -0.48625  -0.48491  -0.48125  -0.47541  -0.47356
 Alpha  occ. eigenvalues --   -0.47250  -0.46853  -0.46228  -0.46030  -0.45345
 Alpha  occ. eigenvalues --   -0.45054  -0.44775  -0.44366  -0.43546  -0.43129
 Alpha  occ. eigenvalues --   -0.42669  -0.42389  -0.41680  -0.41522  -0.41230
 Alpha  occ. eigenvalues --   -0.40748  -0.39412  -0.38824  -0.37687  -0.37305
 Alpha  occ. eigenvalues --   -0.37049  -0.36421  -0.34743  -0.33800
 Alpha virt. eigenvalues --   -0.12834  -0.11751  -0.11249  -0.08957  -0.08718
 Alpha virt. eigenvalues --   -0.07831  -0.07354  -0.06927  -0.06292  -0.05634
 Alpha virt. eigenvalues --   -0.03042  -0.01883  -0.00232   0.00713   0.00878
 Alpha virt. eigenvalues --    0.01568   0.01912   0.02316   0.02935   0.03945
 Alpha virt. eigenvalues --    0.04347   0.04494   0.05525   0.05618   0.06057
 Alpha virt. eigenvalues --    0.06644   0.06799   0.06922   0.07220   0.07787
 Alpha virt. eigenvalues --    0.07907   0.08474   0.08706   0.08995   0.09466
 Alpha virt. eigenvalues --    0.09797   0.09996   0.10289   0.10474   0.10709
 Alpha virt. eigenvalues --    0.11064   0.11152   0.11442   0.11849   0.12021
 Alpha virt. eigenvalues --    0.12471   0.12704   0.12939   0.13198   0.13330
 Alpha virt. eigenvalues --    0.13528   0.14125   0.14723   0.14836   0.15056
 Alpha virt. eigenvalues --    0.15563   0.15672   0.16351   0.16939   0.17294
 Alpha virt. eigenvalues --    0.17931   0.18135   0.18513   0.18955   0.19725
 Alpha virt. eigenvalues --    0.19860   0.20046   0.20419   0.20894   0.21516
 Alpha virt. eigenvalues --    0.21743   0.22459   0.22602   0.22961   0.23139
 Alpha virt. eigenvalues --    0.23527   0.23652   0.24207   0.24990   0.25782
 Alpha virt. eigenvalues --    0.26018   0.26254   0.27326   0.27841   0.28278
 Alpha virt. eigenvalues --    0.28610   0.28917   0.29172   0.29988   0.30143
 Alpha virt. eigenvalues --    0.30847   0.31239   0.32047   0.32852   0.32947
 Alpha virt. eigenvalues --    0.33592   0.34102   0.34863   0.35124   0.35619
 Alpha virt. eigenvalues --    0.35895   0.36561   0.37031   0.37628   0.38199
 Alpha virt. eigenvalues --    0.38407   0.38814   0.39037   0.39738   0.40230
 Alpha virt. eigenvalues --    0.40693   0.40858   0.42172   0.42243   0.42971
 Alpha virt. eigenvalues --    0.43784   0.44071   0.44931   0.45371   0.46076
 Alpha virt. eigenvalues --    0.46842   0.47546   0.48096   0.50723   0.51148
 Alpha virt. eigenvalues --    0.51582   0.53111   0.55214   0.56278   0.57721
 Alpha virt. eigenvalues --    0.58872   0.60245   0.62566   0.65212   0.65788
 Alpha virt. eigenvalues --    0.66483   0.68083   0.69691   0.70727   0.70926
 Alpha virt. eigenvalues --    0.71885   0.72748   0.74808   0.75213   0.76246
 Alpha virt. eigenvalues --    0.77677   0.79269   0.80210   0.81706   0.83073
 Alpha virt. eigenvalues --    0.84392   0.84826   0.86161   0.88245   0.89596
 Alpha virt. eigenvalues --    0.90641   0.91093   0.92432   0.93460   0.94047
 Alpha virt. eigenvalues --    0.94301   0.96427   0.96521   0.97861   0.98868
 Alpha virt. eigenvalues --    0.99619   1.00558   1.00820   1.01417   1.01756
 Alpha virt. eigenvalues --    1.02229   1.02452   1.03610   1.03902   1.04334
 Alpha virt. eigenvalues --    1.05050   1.05412   1.05680   1.06114   1.06768
 Alpha virt. eigenvalues --    1.07677   1.07699   1.08588   1.08896   1.09411
 Alpha virt. eigenvalues --    1.10380   1.10593   1.10909   1.11981   1.13233
 Alpha virt. eigenvalues --    1.14172   1.16067   1.16733   1.18644   1.19809
 Alpha virt. eigenvalues --    1.20515   1.22239   1.23113   1.24345   1.28031
 Alpha virt. eigenvalues --    1.29068   1.30635   1.34158   1.36751   1.38041
 Alpha virt. eigenvalues --    1.40051   1.41991   1.44277   1.47645   1.49622
 Alpha virt. eigenvalues --    1.51126   1.56550   1.62062   1.65566   1.71680
 Alpha virt. eigenvalues --    1.88266   1.91865   1.97624   7.13422
  Beta  occ. eigenvalues --  -19.24213 -19.22691 -19.21374 -19.20056 -14.52545
  Beta  occ. eigenvalues --  -14.51096 -14.48501 -14.47296 -14.46799 -10.43030
  Beta  occ. eigenvalues --  -10.40036 -10.39669 -10.38314 -10.36540 -10.34823
  Beta  occ. eigenvalues --  -10.33821 -10.31833 -10.31397 -10.29816 -10.29763
  Beta  occ. eigenvalues --  -10.28549 -10.27763 -10.27447 -10.26388 -10.26071
  Beta  occ. eigenvalues --  -10.25611 -10.24695  -4.49144  -2.99688  -2.99542
  Beta  occ. eigenvalues --   -2.99169  -1.16481  -1.16197  -1.15785  -1.14889
  Beta  occ. eigenvalues --   -1.07242  -1.04116  -1.02669  -1.02259  -1.00648
  Beta  occ. eigenvalues --   -0.92015  -0.90246  -0.88837  -0.86749  -0.85485
  Beta  occ. eigenvalues --   -0.84089  -0.80496  -0.78294  -0.76465  -0.75363
  Beta  occ. eigenvalues --   -0.75193  -0.73456  -0.72673  -0.71543  -0.71265
  Beta  occ. eigenvalues --   -0.69698  -0.68540  -0.67130  -0.65819  -0.65019
  Beta  occ. eigenvalues --   -0.64124  -0.61443  -0.59629  -0.58529  -0.57896
  Beta  occ. eigenvalues --   -0.57061  -0.56818  -0.56156  -0.56006  -0.55542
  Beta  occ. eigenvalues --   -0.55199  -0.54938  -0.54655  -0.54519  -0.54078
  Beta  occ. eigenvalues --   -0.53415  -0.53106  -0.52923  -0.52533  -0.50946
  Beta  occ. eigenvalues --   -0.50391  -0.49768  -0.49621  -0.49183  -0.48491
  Beta  occ. eigenvalues --   -0.48147  -0.47912  -0.47308  -0.47242  -0.47010
  Beta  occ. eigenvalues --   -0.46606  -0.46293  -0.46019  -0.45887  -0.44945
  Beta  occ. eigenvalues --   -0.44742  -0.44310  -0.43357  -0.42743  -0.42560
  Beta  occ. eigenvalues --   -0.42387  -0.41695  -0.41269  -0.41149  -0.40743
  Beta  occ. eigenvalues --   -0.40269  -0.38601  -0.38186  -0.37117  -0.36678
  Beta  occ. eigenvalues --   -0.36407  -0.34745  -0.33759
  Beta virt. eigenvalues --   -0.23829  -0.12718  -0.11690  -0.11188  -0.08757
  Beta virt. eigenvalues --   -0.08636  -0.07816  -0.07330  -0.06859  -0.06267
  Beta virt. eigenvalues --   -0.05539  -0.02980  -0.01811  -0.00178   0.00785
  Beta virt. eigenvalues --    0.00911   0.01628   0.01975   0.02335   0.02948
  Beta virt. eigenvalues --    0.03979   0.04368   0.04525   0.05561   0.05641
  Beta virt. eigenvalues --    0.06131   0.06676   0.06848   0.06938   0.07237
  Beta virt. eigenvalues --    0.07797   0.07944   0.08547   0.08823   0.09017
  Beta virt. eigenvalues --    0.09480   0.09822   0.10070   0.10314   0.10507
  Beta virt. eigenvalues --    0.10738   0.11099   0.11193   0.11463   0.11882
  Beta virt. eigenvalues --    0.12030   0.12478   0.12736   0.12984   0.13221
  Beta virt. eigenvalues --    0.13356   0.13554   0.14152   0.14755   0.14883
  Beta virt. eigenvalues --    0.15106   0.15576   0.15690   0.16370   0.16955
  Beta virt. eigenvalues --    0.17336   0.17945   0.18148   0.18525   0.18994
  Beta virt. eigenvalues --    0.19759   0.19881   0.20065   0.20454   0.20911
  Beta virt. eigenvalues --    0.21525   0.21779   0.22476   0.22610   0.23002
  Beta virt. eigenvalues --    0.23152   0.23541   0.23709   0.24233   0.25015
  Beta virt. eigenvalues --    0.25787   0.26053   0.26266   0.27357   0.27865
  Beta virt. eigenvalues --    0.28301   0.28625   0.28945   0.29208   0.30022
  Beta virt. eigenvalues --    0.30178   0.30905   0.31268   0.32061   0.32877
  Beta virt. eigenvalues --    0.32970   0.33609   0.34186   0.34891   0.35154
  Beta virt. eigenvalues --    0.35643   0.35922   0.36589   0.37080   0.37665
  Beta virt. eigenvalues --    0.38233   0.38451   0.38833   0.39058   0.39800
  Beta virt. eigenvalues --    0.40268   0.40744   0.40916   0.42228   0.42262
  Beta virt. eigenvalues --    0.42982   0.43789   0.44136   0.45007   0.45469
  Beta virt. eigenvalues --    0.46090   0.46854   0.47580   0.48118   0.50772
  Beta virt. eigenvalues --    0.51190   0.51624   0.53145   0.55252   0.56322
  Beta virt. eigenvalues --    0.57824   0.58987   0.60391   0.62684   0.65307
  Beta virt. eigenvalues --    0.65880   0.66676   0.68229   0.69847   0.70759
  Beta virt. eigenvalues --    0.71019   0.72167   0.72788   0.74887   0.75289
  Beta virt. eigenvalues --    0.76305   0.77830   0.79316   0.80285   0.81780
  Beta virt. eigenvalues --    0.83114   0.84673   0.85134   0.86218   0.88369
  Beta virt. eigenvalues --    0.89828   0.90669   0.91169   0.92571   0.93625
  Beta virt. eigenvalues --    0.94100   0.94419   0.96510   0.96623   0.97915
  Beta virt. eigenvalues --    0.98903   0.99642   1.00630   1.00888   1.01433
  Beta virt. eigenvalues --    1.01918   1.02348   1.02471   1.03676   1.03971
  Beta virt. eigenvalues --    1.04422   1.05074   1.05455   1.05712   1.06142
  Beta virt. eigenvalues --    1.06834   1.07693   1.07855   1.08644   1.09061
  Beta virt. eigenvalues --    1.09757   1.10462   1.10649   1.10957   1.12310
  Beta virt. eigenvalues --    1.13268   1.14514   1.16093   1.17034   1.18800
  Beta virt. eigenvalues --    1.19853   1.20864   1.22340   1.23148   1.24454
  Beta virt. eigenvalues --    1.28054   1.29078   1.30666   1.34219   1.36779
  Beta virt. eigenvalues --    1.38060   1.40093   1.42022   1.44307   1.47760
  Beta virt. eigenvalues --    1.49638   1.51263   1.56560   1.62151   1.65708
  Beta virt. eigenvalues --    1.72020   1.88281   1.92025   1.97795   7.13487
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.612428  -0.000006
     2  C   -0.346052   0.000004
     3  C   -0.397390  -0.000097
     4  C    0.244072   0.000281
     5  O   -0.357789   0.000021
     6  O   -0.477109   0.000067
     7  C   -0.617020   0.000153
     8  C   -0.453315   0.000503
     9  C    0.386137   0.004557
    10  C   -0.362703  -0.003664
    11  N   -0.403276   0.000708
    12  C   -0.051386  -0.008640
    13  N   -0.270139   0.098633
    14  C   -0.613164   0.000058
    15  C   -0.445549   0.000081
    16  C    0.350368   0.002032
    17  C   -0.272042  -0.002258
    18  N   -0.390077   0.002128
    19  C   -0.071747  -0.000802
    20  N   -0.302336   0.060669
    21  H    0.204783   0.000005
    22  H    0.196683   0.000001
    23  H    0.199429  -0.000001
    24  H    0.205763  -0.000004
    25  H    0.202735   0.000000
    26  H    0.212073   0.000011
    27  H    0.223790   0.000052
    28  H    0.217112   0.000002
    29  H    0.235529   0.000102
    30  H    0.180518  -0.000013
    31  H    0.236964   0.000038
    32  H    0.220797   0.000217
    33  H    0.357955   0.000661
    34  H    0.339966   0.001330
    35  H    0.270233   0.001289
    36  H    0.199977  -0.000001
    37  H    0.207756  -0.000003
    38  H    0.235336   0.000030
    39  H    0.234844   0.000094
    40  H    0.211344   0.000060
    41  H    0.306212   0.000511
    42  H    0.348071   0.000829
    43  H    0.282264   0.000408
    44  O   -0.801743   0.170313
    45  H    0.429561  -0.002689
    46  H    0.391036  -0.004517
    47  Cu   0.666404   0.630414
    48  C   -0.643586   0.000093
    49  H    0.204065  -0.000001
    50  H    0.201112  -0.000008
    51  H    0.221877   0.000055
    52  C   -0.275286  -0.000270
    53  H    0.199279   0.000050
    54  H    0.216554   0.000005
    55  C   -0.442401   0.003503
    56  H    0.205009   0.000810
    57  H    0.226321  -0.000211
    58  C    0.420455  -0.004903
    59  O   -0.427501   0.047173
    60  N   -0.595662   0.000392
    61  H    0.392778  -0.000066
    62  H    0.344539  -0.000193
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.011533  -0.000001
     2  C    0.062446   0.000001
     3  C    0.038472  -0.000034
     4  C    0.244072   0.000281
     5  O   -0.357789   0.000021
     6  O   -0.047548  -0.002622
     7  C    0.016139   0.000244
     8  C    0.004446   0.000759
     9  C    0.386137   0.004557
    10  C   -0.004748  -0.003002
    11  N   -0.063310   0.002039
    12  C    0.218847  -0.007352
    13  N   -0.270139   0.098633
    14  C    0.029906   0.000085
    15  C    0.000640   0.000236
    16  C    0.350368   0.002032
    17  C    0.034170  -0.001747
    18  N   -0.042006   0.002958
    19  C    0.210517  -0.000394
    20  N   -0.302336   0.060669
    44  O   -0.410707   0.165796
    47  Cu   0.666404   0.630414
    48  C   -0.016532   0.000140
    52  C    0.140547  -0.000215
    55  C   -0.011071   0.004103
    58  C    0.420455  -0.004903
    59  O   -0.427501   0.047173
    60  N    0.141655   0.000134
 Electronic spatial extent (au):  <R**2>=          13733.5239
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              9.7282    Y=              1.8667    Z=              2.2760  Tot=             10.1638
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -87.4419   YY=           -126.9871   ZZ=           -159.3897
   XY=             11.6332   XZ=            -14.6489   YZ=              3.7678
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             37.1643   YY=             -2.3808   ZZ=            -34.7834
   XY=             11.6332   XZ=            -14.6489   YZ=              3.7678
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            332.4919  YYY=             20.8211  ZZZ=            -58.7296  XYY=            -29.6313
  XXY=             -0.2282  XXZ=            -33.0909  XZZ=             59.1069  YZZ=            -28.8625
  YYZ=             33.9148  XYZ=             -5.4177
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7622.4826 YYYY=          -3835.1032 ZZZZ=          -2490.1856 XXXY=             21.1663
 XXXZ=           -173.3569 YYYX=            158.0241 YYYZ=            147.9961 ZZZX=            -97.5537
 ZZZY=             27.1928 XXYY=          -2482.5899 XXZZ=          -1948.8378 YYZZ=          -1189.6619
 XXYZ=             16.8837 YYXZ=            -22.5753 ZZXY=             34.2322
 N-N= 3.161338136094D+03 E-N=-9.762654897561D+03  KE= 1.400289567974D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00000      -0.00216      -0.00077      -0.00072
     2  C(13)              0.00001       0.00688       0.00246       0.00230
     3  C(13)             -0.00010      -0.10801      -0.03854      -0.03603
     4  C(13)              0.00007       0.08347       0.02978       0.02784
     5  O(17)              0.00016      -0.09844      -0.03512      -0.03283
     6  O(17)             -0.00093       0.56222       0.20061       0.18754
     7  C(13)              0.00015       0.17302       0.06174       0.05771
     8  C(13)              0.00029       0.32353       0.11544       0.10792
     9  C(13)              0.00362       4.07468       1.45395       1.35917
    10  C(13)              0.00018       0.20322       0.07251       0.06779
    11  N(14)              0.00588       1.90112       0.67837       0.63415
    12  C(13)              0.00244       2.73826       0.97708       0.91338
    13  N(14)              0.14097      45.54961      16.25323      15.19372
    14  C(13)              0.00005       0.05260       0.01877       0.01754
    15  C(13)              0.00000       0.00489       0.00174       0.00163
    16  C(13)              0.00192       2.15689       0.76963       0.71946
    17  C(13)             -0.00078      -0.87872      -0.31355      -0.29311
    18  N(14)              0.00467       1.50935       0.53857       0.50347
    19  C(13)              0.00707       7.94434       2.83474       2.64995
    20  N(14)              0.07561      24.43075       8.71750       8.14922
    21  H(1)               0.00000      -0.00418      -0.00149      -0.00140
    22  H(1)               0.00000      -0.00038      -0.00014      -0.00013
    23  H(1)               0.00000      -0.00112      -0.00040      -0.00037
    24  H(1)               0.00000      -0.00751      -0.00268      -0.00250
    25  H(1)               0.00000      -0.00097      -0.00035      -0.00032
    26  H(1)               0.00000       0.01854       0.00661       0.00618
    27  H(1)               0.00002       0.09894       0.03530       0.03300
    28  H(1)               0.00000      -0.00470      -0.00168      -0.00157
    29  H(1)               0.00005       0.23343       0.08329       0.07786
    30  H(1)               0.00000      -0.00751      -0.00268      -0.00251
    31  H(1)               0.00002       0.09890       0.03529       0.03299
    32  H(1)               0.00009       0.38355       0.13686       0.12794
    33  H(1)               0.00032       1.43415       0.51174       0.47838
    34  H(1)               0.00046       2.04501       0.72971       0.68214
    35  H(1)               0.00036       1.62562       0.58006       0.54225
    36  H(1)               0.00000      -0.00650      -0.00232      -0.00217
    37  H(1)               0.00000      -0.01391      -0.00496      -0.00464
    38  H(1)               0.00001       0.04553       0.01624       0.01519
    39  H(1)               0.00004       0.16026       0.05718       0.05346
    40  H(1)               0.00003       0.12205       0.04355       0.04071
    41  H(1)               0.00036       1.60134       0.57140       0.53415
    42  H(1)               0.00029       1.29917       0.46358       0.43336
    43  H(1)               0.00026       1.16518       0.41577       0.38866
    44  O(17)              0.05906     -35.80105     -12.77470     -11.94194
    45  H(1)              -0.00020      -0.89776      -0.32034      -0.29946
    46  H(1)              -0.00213      -9.50744      -3.39249      -3.17134
    47  Cu(63)             0.00000      -0.00071      -0.00025      -0.00024
    48  C(13)              0.00009       0.10370       0.03700       0.03459
    49  H(1)               0.00000       0.01255       0.00448       0.00419
    50  H(1)               0.00000      -0.01038      -0.00370      -0.00346
    51  H(1)               0.00002       0.08782       0.03133       0.02929
    52  C(13)             -0.00022      -0.24959      -0.08906      -0.08326
    53  H(1)               0.00000       0.01390       0.00496       0.00464
    54  H(1)               0.00001       0.02998       0.01070       0.01000
    55  C(13)              0.00203       2.28003       0.81357       0.76054
    56  H(1)               0.00033       1.45666       0.51977       0.48589
    57  H(1)              -0.00005      -0.24337      -0.08684      -0.08118
    58  C(13)             -0.00255      -2.86923      -1.02381      -0.95707
    59  O(17)              0.03077     -18.65539      -6.65671      -6.22277
    60  N(14)              0.00302       0.97708       0.34864       0.32592
    61  H(1)               0.00006       0.26710       0.09531       0.08910
    62  H(1)              -0.00004      -0.20068      -0.07161      -0.06694
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000973     -0.000715     -0.000258
     2   Atom        0.000999     -0.000514     -0.000485
     3   Atom        0.001384     -0.000707     -0.000677
     4   Atom        0.003317     -0.001952     -0.001365
     5   Atom        0.003309     -0.001007     -0.002303
     6   Atom        0.001108     -0.002219      0.001111
     7   Atom       -0.000419      0.000346      0.000072
     8   Atom       -0.000678      0.001802     -0.001124
     9   Atom       -0.004165      0.005455     -0.001290
    10   Atom        0.005267      0.005161     -0.010427
    11   Atom       -0.002229      0.008316     -0.006088
    12   Atom        0.004193      0.006588     -0.010782
    13   Atom       -0.103987      0.140395     -0.036408
    14   Atom        0.000567     -0.000479     -0.000088
    15   Atom        0.001370     -0.000972     -0.000397
    16   Atom        0.003556     -0.001345     -0.002211
    17   Atom        0.005392     -0.006715      0.001323
    18   Atom        0.006400     -0.004252     -0.002148
    19   Atom        0.008324     -0.004747     -0.003577
    20   Atom        0.119561     -0.054209     -0.065353
    21   Atom        0.001540     -0.001206     -0.000334
    22   Atom        0.000828     -0.000676     -0.000152
    23   Atom        0.000520     -0.000464     -0.000057
    24   Atom        0.000639     -0.000341     -0.000297
    25   Atom        0.000883     -0.000352     -0.000532
    26   Atom        0.001207     -0.000612     -0.000595
    27   Atom        0.001037     -0.000507     -0.000530
    28   Atom       -0.000343      0.000195      0.000148
    29   Atom       -0.000187      0.000308     -0.000121
    30   Atom       -0.000453      0.000479     -0.000025
    31   Atom        0.000189      0.000579     -0.000768
    32   Atom       -0.000481      0.001084     -0.000603
    33   Atom        0.003342      0.001216     -0.004558
    34   Atom       -0.000944      0.001644     -0.000700
    35   Atom        0.000020      0.002662     -0.002682
    36   Atom        0.000674     -0.000337     -0.000337
    37   Atom        0.000393     -0.000563      0.000170
    38   Atom        0.000384     -0.000341     -0.000043
    39   Atom        0.000716     -0.000693     -0.000023
    40   Atom        0.001000     -0.000603     -0.000397
    41   Atom        0.000692     -0.003894      0.003202
    42   Atom        0.002348     -0.001324     -0.001024
    43   Atom        0.003300     -0.003286     -0.000014
    44   Atom       -0.243490      0.165451      0.078039
    45   Atom        0.014046     -0.007681     -0.006365
    46   Atom       -0.014163     -0.000378      0.014540
    47   Atom        2.129139      0.360964     -2.490104
    48   Atom       -0.000126     -0.000561      0.000687
    49   Atom       -0.000010     -0.000305      0.000316
    50   Atom       -0.000302     -0.000473      0.000775
    51   Atom        0.000051     -0.000489      0.000438
    52   Atom       -0.000096     -0.001065      0.001161
    53   Atom       -0.000322     -0.001822      0.002144
    54   Atom        0.000881     -0.001086      0.000204
    55   Atom       -0.001067     -0.002406      0.003472
    56   Atom       -0.000673      0.000623      0.000050
    57   Atom       -0.001364     -0.000634      0.001998
    58   Atom       -0.001631      0.002571     -0.000939
    59   Atom       -0.110211     -0.096555      0.206767
    60   Atom       -0.003778      0.006908     -0.003130
    61   Atom       -0.002917      0.007142     -0.004225
    62   Atom       -0.000477      0.001704     -0.001228
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000293     -0.000943      0.000172
     2   Atom       -0.000336     -0.000426      0.000110
     3   Atom       -0.000117     -0.000102      0.000000
     4   Atom       -0.000565      0.000306      0.000019
     5   Atom       -0.002362      0.000838     -0.000254
     6   Atom        0.000574     -0.000995      0.000611
     7   Atom       -0.000537     -0.000475      0.000827
     8   Atom       -0.001659     -0.000604      0.001270
     9   Atom       -0.001743     -0.001097      0.003167
    10   Atom       -0.011976     -0.001539      0.005636
    11   Atom       -0.002583      0.000442      0.009017
    12   Atom        0.006793      0.008544      0.013081
    13   Atom       -0.049364     -0.030046      0.106800
    14   Atom        0.000377      0.000809      0.000328
    15   Atom        0.000156      0.001184      0.000052
    16   Atom        0.001380      0.002366      0.000381
    17   Atom        0.001431      0.007060     -0.000311
    18   Atom        0.006630      0.004242      0.003003
    19   Atom        0.008774     -0.006099     -0.006158
    20   Atom       -0.010577      0.021796      0.001799
    21   Atom       -0.000639     -0.001733      0.000421
    22   Atom        0.000039     -0.000878     -0.000023
    23   Atom       -0.000311     -0.000744      0.000219
    24   Atom       -0.000177     -0.000281      0.000054
    25   Atom       -0.000568     -0.000303      0.000137
    26   Atom        0.000201     -0.000210     -0.000013
    27   Atom       -0.000176      0.000100      0.000001
    28   Atom       -0.000504     -0.000516      0.000763
    29   Atom       -0.000373     -0.000222      0.000418
    30   Atom       -0.000223     -0.000137      0.000723
    31   Atom       -0.001105     -0.000291      0.000454
    32   Atom       -0.000592     -0.000136      0.000254
    33   Atom       -0.005571      0.000116      0.000667
    34   Atom        0.000430      0.000328      0.001486
    35   Atom        0.004777      0.002869      0.003624
    36   Atom        0.000559      0.000598      0.000273
    37   Atom        0.000442      0.001013      0.000427
    38   Atom        0.000193      0.000522      0.000137
    39   Atom       -0.000226      0.000986     -0.000189
    40   Atom       -0.000062      0.000528     -0.000015
    41   Atom       -0.001109      0.005593     -0.001592
    42   Atom        0.000538     -0.000522     -0.000015
    43   Atom        0.001588     -0.004759     -0.001643
    44   Atom        0.189409      0.180315      0.451144
    45   Atom        0.005516     -0.003639      0.000312
    46   Atom       -0.004173      0.019928     -0.017910
    47   Atom        0.199391      1.729211     -0.096188
    48   Atom        0.000171     -0.000904     -0.000243
    49   Atom        0.000275     -0.000612     -0.000364
    50   Atom        0.000127     -0.000564     -0.000287
    51   Atom        0.000070     -0.000735     -0.000112
    52   Atom        0.000656     -0.001839     -0.000795
    53   Atom        0.000103     -0.002601     -0.000331
    54   Atom        0.000790     -0.001839     -0.000758
    55   Atom        0.002303     -0.004923     -0.003774
    56   Atom        0.001029     -0.000783     -0.001211
    57   Atom        0.000449     -0.000351     -0.001996
    58   Atom        0.009871     -0.004002     -0.005686
    59   Atom       -0.004820     -0.004816     -0.043803
    60   Atom        0.006020     -0.000793      0.000104
    61   Atom        0.004799      0.000973     -0.000725
    62   Atom        0.002132     -0.000467     -0.000982
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0008    -0.105    -0.037    -0.035  0.2708 -0.6540  0.7063
     1 C(13)  Bbb    -0.0008    -0.101    -0.036    -0.034  0.4137  0.7416  0.5281
              Bcc     0.0015     0.206     0.073     0.069  0.8692 -0.1492 -0.4714
 
              Baa    -0.0006    -0.082    -0.029    -0.027  0.0877 -0.5928  0.8006
     2 C(13)  Bbb    -0.0006    -0.077    -0.027    -0.026  0.3136  0.7792  0.5426
              Bcc     0.0012     0.159     0.057     0.053  0.9455 -0.2035 -0.2543
 
              Baa    -0.0007    -0.096    -0.034    -0.032  0.0634  0.9811  0.1830
     3 C(13)  Bbb    -0.0007    -0.091    -0.033    -0.030  0.0382 -0.1856  0.9819
              Bcc     0.0014     0.187     0.067     0.062  0.9973 -0.0553 -0.0492
 
              Baa    -0.0020    -0.271    -0.097    -0.090  0.1095  0.9908 -0.0796
     4 C(13)  Bbb    -0.0014    -0.185    -0.066    -0.062 -0.0544  0.0860  0.9948
              Bcc     0.0034     0.456     0.163     0.152  0.9925 -0.1046  0.0633
 
              Baa    -0.0024     0.177     0.063     0.059 -0.2162 -0.1863  0.9584
     5 O(17)  Bbb    -0.0020     0.146     0.052     0.049  0.3579  0.8982  0.2553
              Bcc     0.0045    -0.323    -0.115    -0.108  0.9084 -0.3982  0.1275
 
              Baa    -0.0025     0.180     0.064     0.060 -0.2130  0.9519 -0.2204
     6 O(17)  Bbb     0.0004    -0.028    -0.010    -0.009  0.6770  0.3064  0.6691
              Bcc     0.0021    -0.152    -0.054    -0.051 -0.7045  0.0067  0.7097
 
              Baa    -0.0007    -0.096    -0.034    -0.032  0.9134  0.1761  0.3671
     7 C(13)  Bbb    -0.0006    -0.084    -0.030    -0.028 -0.1527 -0.6876  0.7099
              Bcc     0.0013     0.180     0.064     0.060 -0.3774  0.7044  0.6011
 
              Baa    -0.0016    -0.215    -0.077    -0.072 -0.1254 -0.4000  0.9079
     8 C(13)  Bbb    -0.0015    -0.201    -0.072    -0.067  0.8973  0.3447  0.2758
              Bcc     0.0031     0.416     0.149     0.139 -0.4233  0.8492  0.3157
 
              Baa    -0.0046    -0.617    -0.220    -0.206  0.9685  0.0955  0.2298
     9 C(13)  Bbb    -0.0025    -0.332    -0.119    -0.111 -0.1745 -0.3979  0.9007
              Bcc     0.0071     0.949     0.339     0.317 -0.1775  0.9124  0.3687
 
              Baa    -0.0127    -1.705    -0.609    -0.569 -0.1998 -0.4140  0.8881
    10 C(13)  Bbb    -0.0054    -0.724    -0.258    -0.241  0.7028  0.5710  0.4243
              Bcc     0.0181     2.429     0.867     0.810 -0.6827  0.7089  0.1769
 
              Baa    -0.0107    -0.413    -0.147    -0.138 -0.1803 -0.4412  0.8791
    11 N(14)  Bbb    -0.0023    -0.087    -0.031    -0.029  0.9736  0.0473  0.2235
              Bcc     0.0130     0.500     0.178     0.167 -0.1402  0.8961  0.4210
 
              Baa    -0.0187    -2.515    -0.897    -0.839 -0.2124 -0.4029  0.8903
    12 C(13)  Bbb    -0.0014    -0.185    -0.066    -0.062  0.8120 -0.5797 -0.0686
              Bcc     0.0201     2.699     0.963     0.900  0.5437  0.7083  0.4502
 
              Baa    -0.1160    -4.476    -1.597    -1.493  0.9626  0.0771  0.2597
    13 N(14)  Bbb    -0.0854    -3.294    -1.175    -1.099 -0.1980 -0.4542  0.8686
              Bcc     0.2014     7.769     2.772     2.592 -0.1850  0.8876  0.4219
 
              Baa    -0.0007    -0.092    -0.033    -0.031 -0.2672 -0.6460  0.7151
    14 C(13)  Bbb    -0.0006    -0.076    -0.027    -0.025 -0.5486  0.7120  0.4383
              Bcc     0.0013     0.168     0.060     0.056  0.7922  0.2752  0.5446
 
              Baa    -0.0010    -0.136    -0.048    -0.045 -0.3780  0.6323  0.6763
    15 C(13)  Bbb    -0.0010    -0.129    -0.046    -0.043  0.2455  0.7727 -0.5853
              Bcc     0.0020     0.265     0.094     0.088  0.8927  0.0553  0.4473
 
              Baa    -0.0031    -0.411    -0.147    -0.137 -0.3491  0.0729  0.9342
    16 C(13)  Bbb    -0.0017    -0.224    -0.080    -0.075 -0.1898  0.9708 -0.1467
              Bcc     0.0047     0.636     0.227     0.212  0.9177  0.2285  0.3251
 
              Baa    -0.0072    -0.960    -0.343    -0.320 -0.2388  0.9426  0.2335
    17 C(13)  Bbb    -0.0036    -0.483    -0.172    -0.161 -0.5500 -0.3294  0.7675
              Bcc     0.0108     1.444     0.515     0.482  0.8003  0.0549  0.5971
 
              Baa    -0.0076    -0.294    -0.105    -0.098 -0.3633  0.9064 -0.2156
    18 N(14)  Bbb    -0.0039    -0.150    -0.053    -0.050 -0.4096  0.0525  0.9108
              Bcc     0.0115     0.444     0.158     0.148  0.8368  0.4192  0.3522
 
              Baa    -0.0109    -1.459    -0.521    -0.487 -0.2128  0.8272  0.5201
    19 C(13)  Bbb    -0.0053    -0.714    -0.255    -0.238  0.5557 -0.3353  0.7607
              Bcc     0.0162     2.173     0.775     0.725  0.8037  0.4509 -0.3883
 
              Baa    -0.0685    -2.644    -0.943    -0.882 -0.1243 -0.2133  0.9690
    20 N(14)  Bbb    -0.0542    -2.088    -0.745    -0.697  0.0319  0.9753  0.2188
              Bcc     0.1227     4.732     1.689     1.578  0.9917 -0.0581  0.1144
 
              Baa    -0.0014    -0.744    -0.266    -0.248  0.2886 -0.6299  0.7211
    21 H(1)   Bbb    -0.0013    -0.708    -0.253    -0.236  0.4551  0.7528  0.4755
              Bcc     0.0027     1.452     0.518     0.484  0.8424 -0.1909 -0.5039
 
              Baa    -0.0007    -0.361    -0.129    -0.121 -0.0464  0.9983 -0.0347
    22 H(1)   Bbb    -0.0007    -0.356    -0.127    -0.119  0.5044  0.0533  0.8618
              Bcc     0.0013     0.717     0.256     0.239  0.8622  0.0225 -0.5060
 
              Baa    -0.0006    -0.303    -0.108    -0.101  0.4612 -0.3433  0.8182
    23 H(1)   Bbb    -0.0006    -0.295    -0.105    -0.098  0.3798  0.9098  0.1676
              Bcc     0.0011     0.598     0.213     0.200  0.8019 -0.2334 -0.5500
 
              Baa    -0.0004    -0.202    -0.072    -0.067  0.1098 -0.6125  0.7828
    24 H(1)   Bbb    -0.0004    -0.197    -0.070    -0.066  0.2930  0.7725  0.5634
              Bcc     0.0007     0.399     0.142     0.133  0.9498 -0.1675 -0.2642
 
              Baa    -0.0006    -0.323    -0.115    -0.108 -0.0135 -0.4981  0.8670
    25 H(1)   Bbb    -0.0006    -0.301    -0.107    -0.100  0.4064  0.7895  0.4599
              Bcc     0.0012     0.624     0.223     0.208  0.9136 -0.3585 -0.1918
 
              Baa    -0.0006    -0.341    -0.122    -0.114 -0.1459  0.8928 -0.4261
    26 H(1)   Bbb    -0.0006    -0.328    -0.117    -0.109  0.0552  0.4374  0.8976
              Bcc     0.0013     0.669     0.239     0.223  0.9878  0.1074 -0.1131
 
              Baa    -0.0005    -0.291    -0.104    -0.097 -0.1139 -0.5555  0.8237
    27 H(1)   Bbb    -0.0005    -0.276    -0.099    -0.092  0.0572  0.8240  0.5636
              Bcc     0.0011     0.567     0.202     0.189  0.9918 -0.1113  0.0620
 
              Baa    -0.0007    -0.358    -0.128    -0.119  0.8900  0.1338  0.4360
    28 H(1)   Bbb    -0.0006    -0.314    -0.112    -0.105  0.1987  0.7467 -0.6348
              Bcc     0.0013     0.672     0.240     0.224 -0.4105  0.6515  0.6380
 
              Baa    -0.0004    -0.206    -0.074    -0.069  0.8526  0.5139 -0.0950
    29 H(1)   Bbb    -0.0004    -0.200    -0.071    -0.067  0.3166 -0.3633  0.8762
              Bcc     0.0008     0.406     0.145     0.136 -0.4158  0.7772  0.4724
 
              Baa    -0.0005    -0.291    -0.104    -0.097 -0.3414 -0.5906  0.7312
    30 H(1)   Bbb    -0.0005    -0.263    -0.094    -0.088  0.9239 -0.0680  0.3764
              Bcc     0.0010     0.554     0.198     0.185 -0.1726  0.8041  0.5689
 
              Baa    -0.0009    -0.487    -0.174    -0.163 -0.1460 -0.3853  0.9111
    31 H(1)   Bbb    -0.0007    -0.380    -0.136    -0.127  0.7691  0.5351  0.3495
              Bcc     0.0016     0.867     0.310     0.289 -0.6222  0.7518  0.2182
 
              Baa    -0.0007    -0.380    -0.136    -0.127  0.8033  0.1848  0.5662
    32 H(1)   Bbb    -0.0006    -0.326    -0.116    -0.109 -0.5034 -0.2975  0.8112
              Bcc     0.0013     0.707     0.252     0.236 -0.3183  0.9367  0.1459
 
              Baa    -0.0048    -2.567    -0.916    -0.856 -0.2255 -0.3107  0.9234
    33 H(1)   Bbb    -0.0031    -1.680    -0.600    -0.560  0.5977  0.7044  0.3830
              Bcc     0.0080     4.247     1.515     1.417  0.7694 -0.6382 -0.0269
 
              Baa    -0.0014    -0.772    -0.276    -0.258 -0.2430 -0.3926  0.8870
    34 H(1)   Bbb    -0.0010    -0.534    -0.190    -0.178  0.9576 -0.2428  0.1548
              Bcc     0.0024     1.306     0.466     0.436  0.1546  0.8871  0.4350
 
              Baa    -0.0046    -2.477    -0.884    -0.826 -0.2980 -0.2607  0.9183
    35 H(1)   Bbb    -0.0036    -1.925    -0.687    -0.642  0.7730 -0.6304  0.0719
              Bcc     0.0083     4.402     1.571     1.468  0.5601  0.7312  0.3894
 
              Baa    -0.0006    -0.330    -0.118    -0.110 -0.2773 -0.3257  0.9039
    36 H(1)   Bbb    -0.0006    -0.312    -0.111    -0.104 -0.4667  0.8680  0.1696
              Bcc     0.0012     0.642     0.229     0.214  0.8398  0.3748  0.3927
 
              Baa    -0.0008    -0.408    -0.146    -0.136  0.2538  0.7461 -0.6156
    37 H(1)   Bbb    -0.0007    -0.384    -0.137    -0.128  0.6555 -0.6007 -0.4577
              Bcc     0.0015     0.792     0.283     0.264  0.7113  0.2874  0.6415
 
              Baa    -0.0004    -0.213    -0.076    -0.071 -0.3294 -0.6112  0.7197
    38 H(1)   Bbb    -0.0004    -0.206    -0.073    -0.069 -0.4822  0.7642  0.4283
              Bcc     0.0008     0.418     0.149     0.140  0.8118  0.2060  0.5464
 
              Baa    -0.0007    -0.400    -0.143    -0.133 -0.1977  0.8497  0.4887
    39 H(1)   Bbb    -0.0007    -0.368    -0.131    -0.123 -0.5474 -0.5093  0.6641
              Bcc     0.0014     0.768     0.274     0.256  0.8132 -0.1362  0.5658
 
              Baa    -0.0006    -0.323    -0.115    -0.108  0.0870  0.9851 -0.1482
    40 H(1)   Bbb    -0.0006    -0.306    -0.109    -0.102 -0.3077  0.1681  0.9365
              Bcc     0.0012     0.629     0.224     0.210  0.9475 -0.0359  0.3177
 
              Baa    -0.0042    -2.265    -0.808    -0.755 -0.1118  0.9513  0.2873
    41 H(1)   Bbb    -0.0037    -2.001    -0.714    -0.667  0.7802  0.2630 -0.5675
              Bcc     0.0080     4.265     1.522     1.423  0.6154 -0.1607  0.7716
 
              Baa    -0.0014    -0.753    -0.269    -0.251 -0.1640  0.9695 -0.1822
    42 H(1)   Bbb    -0.0011    -0.581    -0.207    -0.194  0.1159  0.2023  0.9724
              Bcc     0.0025     1.335     0.476     0.445  0.9796  0.1383 -0.1455
 
              Baa    -0.0040    -2.152    -0.768    -0.718  0.1732  0.8228  0.5414
    43 H(1)   Bbb    -0.0031    -1.671    -0.596    -0.558  0.5855 -0.5280  0.6152
              Bcc     0.0072     3.823     1.364     1.275  0.7920  0.2104 -0.5731
 
              Baa    -0.3340    24.169     8.624     8.062 -0.3725 -0.5403  0.7545
    44 O(17)  Bbb    -0.3174    22.965     8.194     7.660  0.8846 -0.4524  0.1128
              Bcc     0.6514   -47.134   -16.818   -15.722  0.2804  0.7095  0.6465
 
              Baa    -0.0095    -5.069    -1.809    -1.691 -0.2671  0.8779 -0.3973
    45 H(1)   Bbb    -0.0064    -3.418    -1.220    -1.140  0.0467  0.4236  0.9046
              Bcc     0.0159     8.487     3.028     2.831  0.9625  0.2231 -0.1541
 
              Baa    -0.0254   -13.567    -4.841    -4.525  0.8256 -0.2307 -0.5150
    46 H(1)   Bbb    -0.0087    -4.615    -1.647    -1.540  0.4240  0.8557  0.2965
              Bcc     0.0341    18.182     6.488     6.065  0.3723 -0.4631  0.8043
 
              Baa    -3.0726  -435.030  -155.230  -145.110 -0.3167  0.0449  0.9475
    47 Cu(63) Bbb     0.3572    50.569    18.044    16.868 -0.0498  0.9967 -0.0639
              Bcc     2.7155   384.461   137.185   128.242  0.9472  0.0674  0.3134
 
              Baa    -0.0007    -0.096    -0.034    -0.032  0.8433 -0.1070  0.5266
    48 C(13)  Bbb    -0.0006    -0.081    -0.029    -0.027  0.0066  0.9819  0.1890
              Bcc     0.0013     0.177     0.063     0.059 -0.5374 -0.1560  0.8288
 
              Baa    -0.0005    -0.257    -0.092    -0.086  0.6896  0.2923  0.6625
    49 H(1)   Bbb    -0.0005    -0.251    -0.089    -0.084 -0.4440  0.8934  0.0680
              Bcc     0.0010     0.508     0.181     0.169 -0.5721 -0.3411  0.7459
 
              Baa    -0.0005    -0.291    -0.104    -0.097  0.8745 -0.3891  0.2894
    50 H(1)   Bbb    -0.0005    -0.285    -0.102    -0.095  0.2934  0.8997  0.3233
              Bcc     0.0011     0.576     0.206     0.192 -0.3861 -0.1978  0.9010
 
              Baa    -0.0005    -0.279    -0.100    -0.093  0.6560  0.5052  0.5607
    51 H(1)   Bbb    -0.0005    -0.263    -0.094    -0.088 -0.4478  0.8586 -0.2497
              Bcc     0.0010     0.542     0.194     0.181 -0.6076 -0.0873  0.7895
 
              Baa    -0.0015    -0.195    -0.070    -0.065  0.7699 -0.5072  0.3873
    52 C(13)  Bbb    -0.0013    -0.174    -0.062    -0.058  0.2963  0.8216  0.4869
              Bcc     0.0028     0.369     0.132     0.123 -0.5652 -0.2601  0.7828
 
              Baa    -0.0020    -1.075    -0.384    -0.359  0.7352  0.4614  0.4966
    53 H(1)   Bbb    -0.0018    -0.958    -0.342    -0.319 -0.4190  0.8852 -0.2023
              Bcc     0.0038     2.032     0.725     0.678 -0.5329 -0.0594  0.8441
 
              Baa    -0.0014    -0.771    -0.275    -0.257  0.1635  0.8145  0.5566
    54 H(1)   Bbb    -0.0013    -0.683    -0.244    -0.228  0.6577 -0.5106  0.5539
              Bcc     0.0027     1.454     0.519     0.485  0.7353  0.2755 -0.6191
 
              Baa    -0.0043    -0.577    -0.206    -0.193  0.4730  0.6370  0.6087
    55 C(13)  Bbb    -0.0041    -0.554    -0.198    -0.185  0.7277 -0.6719  0.1378
              Bcc     0.0084     1.131     0.404     0.377 -0.4968 -0.3778  0.7813
 
              Baa    -0.0013    -0.673    -0.240    -0.225  0.9085 -0.3629  0.2070
    56 H(1)   Bbb    -0.0009    -0.484    -0.173    -0.161  0.0558  0.5964  0.8008
              Bcc     0.0022     1.157     0.413     0.386  0.4141  0.7160 -0.5620
 
              Baa    -0.0018    -0.979    -0.349    -0.327 -0.4822  0.7943  0.3695
    57 H(1)   Bbb    -0.0013    -0.693    -0.247    -0.231  0.8684  0.3777  0.3213
              Bcc     0.0031     1.672     0.597     0.558 -0.1156 -0.4758  0.8719
 
              Baa    -0.0097    -1.296    -0.462    -0.432  0.7590 -0.6469 -0.0735
    58 C(13)  Bbb    -0.0042    -0.559    -0.200    -0.187  0.3274  0.2816  0.9020
              Bcc     0.0138     1.855     0.662     0.619  0.5628  0.7087 -0.4255
 
              Baa    -0.1131     8.186     2.921     2.730  0.8852  0.4589  0.0762
    59 O(17)  Bbb    -0.0999     7.228     2.579     2.411 -0.4650  0.8774  0.1180
              Bcc     0.2130   -15.414    -5.500    -5.141 -0.0127 -0.1399  0.9901
 
              Baa    -0.0067    -0.256    -0.092    -0.086  0.8924 -0.3979  0.2127
    60 N(14)  Bbb    -0.0030    -0.114    -0.041    -0.038 -0.1867  0.1036  0.9769
              Bcc     0.0096     0.371     0.132     0.124  0.4107  0.9116 -0.0181
 
              Baa    -0.0057    -3.066    -1.094    -1.023  0.7292 -0.3059 -0.6121
    61 H(1)   Bbb    -0.0033    -1.774    -0.633    -0.592  0.5758 -0.2092  0.7904
              Bcc     0.0091     4.840     1.727     1.614  0.3699  0.9288 -0.0236
 
              Baa    -0.0018    -0.970    -0.346    -0.324  0.7725 -0.5540 -0.3104
    62 H(1)   Bbb    -0.0015    -0.774    -0.276    -0.258  0.3878  0.0245  0.9214
              Bcc     0.0033     1.744     0.622     0.582  0.5029  0.8321 -0.2338
 

 ---------------------------------------------------------------------------------

 1\1\GINC-LONG-70A4001LUX\FOpt\UB3LYP\LANL2DZ\C18H34Cu1N5O4(1+,2)\LONG\
 19-Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\Title Card Requi
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 RMSF=9.438e-06\Dipole=3.8179648,0.6472095,0.9971119\Quadrupole=28.3907
 618,-2.2049134,-26.1858484,8.2632017,-9.4242289,3.6818472\PG=C01 [X(C1
 8H34Cu1N5O4)]\\@


 I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA.
     -- RICHARD AMOUR
 Job cpu time:       0 days  8 hours 19 minutes 42.1 seconds.
 File lengths (MBytes):  RWF=    123 Int=      0 D2E=      0 Chk=     14 Scr=      1
 Normal termination of Gaussian 09 at Sun Apr 19 11:22:14 2020.
